Journal of Computational Chemistry, Volume 37

Volume 37, Number 1, 2016

Festschrift in Memory of Paul von Ragué Schleyer
Full Papers

• 
  Lukas N. Wirz, Ralf Tonner, Andreas Hermann, Rebecca Sure, Peter Schwerdtfeger:
  From small fullerenes to the graphene limit: A harmonic force-field method for fullerenes and a comparison to density functional calculations for Goldberg-Coxeter fullerenes up to C₉₈₀. 10-17
• 
  Andreas J. Achazi, Larissa K. S. von Krbek, Christoph A. Schalley, Beate Paulus:
  Theoretical and experimental investigation of crown/ammonium complexes in solution. 18-24
• 
  Rodrigo A. Cormanich, Roberto Rittner, David O'Hagan, Michael Bühl:
  Inter- and intramolecular CF···c˭o interactions on aliphatic and cyclohexane carbonyl derivatives. 25-33
• 
  Changwei Wang, Liangyu Guan, David Danovich, Sason Shaik, Yirong Mo:
  The origins of the directionality of noncovalent intermolecular interactions. 34-45
• 
  Yunfei Zhou, Xiaoguang Bao, Weston Thatcher Borden:
  Nucleus-independent chemical shift analysis of the electronic states of the (CO)₄, (CS)₄, and (CSe)₄ molecules. 46-48
• 
  Amir Karton, Peter R. Schreiner, Jan M. L. Martin:
  Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures. 49-58
• 
  Megha Anand, Israel Fernández, Henry F. Schaefer III, Judy I-Chia Wu:
  Hydrogen bond-aromaticity cooperativity in self-assembling 4-pyridone chains. 59-63
• 
  Alexandru Lupan, Robert Bruce King:
  Molybdatricarbaboranes as examples of isocloso metallaborane deltahedra with three carbon vertices. 64-69
• 
  George A. Olah, G. K. Surya Prakash, Golam Rasul:
  Ab initio/GIAO-CCSD(T) ¹³C NMR study of the rearrangement and dynamic aspects of rapidly equilibrating tertiary carbocations, C₆ H13+ and C₇ H15+. 70-77
• 
  Ramon Carbó-Dorca:
  Aromaticity, quantum multimolecular polyhedra, and quantum QSPR fundamental equation. 78-82
• 
  Riccardo Petraglia, Adrien Nicolaï, Matthew D. Wodrich, Michele Ceriotti, Clémence Corminboeuf:
  Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry. 83-92
• 
  Martin Kaupp, Simon Gückel, Manuel Renz, Sascha Klawohn, Kolja Theilacker, Matthias Parthey, Christoph Lambert:
  Electron transfer pathways in mixed-valence paracyclophane-bridged bis-triarylamine radical cations. 93-102
• 
  Xiaohu Yu, Artem R. Oganov, Ivan A. Popov, Alexander I. Boldyrev:
  d-AO spherical aromaticity in Ce₆O₈. 103-109
• 
  Klara Edel, Reinhold F. Fink, Holger F. Bettinger:
  Isomerization and fragmentation pathways of 1, 2-azaborine. 110-116
• 
  Brian J. Levandowski, Lufeng Zou, Kendall N. Houk:
  Schleyer hyperconjugative aromaticity and Diels-Alder reactivity of 5-substituted cyclopentadienes. 117-123
• 
  Jenn-Huei Lii, Norman L. Allinger, Ching-Han Hu, Henry F. Schaefer III:
  Catenanes: A molecular mechanics analysis of the (C₁₃H₂₆)₂ Structure 13-13 D2. 124-129
• 
  Elfi Kraka, Dani Setiawan, Dieter Cremer:
  Re-evaluation of the bond length-bond strength rule: The stronger bond is not always the shorter bond. 130-142
• 
  Chérif F. Matta, Seyed Abdolreza Sadjadi, Dale A. Braden, Gernot Frenking:
  The barrier to the methyl rotation in Cis-2-butene and its isomerization energy to Trans-2-butene, revisited. 143-154

Volume 37, Number 2, 2016

Festschrift in Memory of Paul von Ragué Schleyer
Full Papers

• 
  Jose L. Mendoza-Cortes, Qi An, William A. Goddard III, Caichao Ye, Sergey Zybin:
  Prediction of the crystal packing of di-tetrazine-tetroxide (DTTO) energetic material. 163-167
• 
  Haijun Jiao, Kathrin Junge, Elisabetta Alberico, Matthias Beller:
  A comparative computationally study about the defined m(II) pincer hydrogenation catalysts (m = fe, ru, os). 168-176
• 
  Guoliang Li, Hui Wang, Qian-Shu Li, Yaoming Xie, Henry F. Schaefer III:
  The Reaction between Bromine and the Water Dimer and the Highly Exothermic Reverse Reaction. 177-182
• 
  Bun Chan, Lars Goerigk, Leo Radom:
  On the inclusion of post-MP2 contributions to double-Hybrid density functionals. 183-193
• 
  Habib U. Rehman, Nida A. McKee, Michael L. Mckee:
  Saturn Systems. 194-209
• 
  Andrey V. Shernyukov, Alexander M. Genaev, George E. Salnikov, Henry S. Rzepa, Vyacheslav G. Shubin:
  Noncatalytic bromination of benzene: A combined computational and experimental study. 210-225
• 
  Sudip Pan, Diego Moreno, Sreyan Ghosh, Pratim Kumar Chattaraj, Gabriel Merino:
  Structure and stability of noble gas bound EX3+ compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br). 226-236
• 
  Clark R. Landis, Frank Weinhold:
  18-electron rule and the 3c/4e hyperbonding saturation limit. 237-241
• 
  Masahiro Ehara, Ryoichi Fukuda, Thomas Sommerfeld:
  Projected CAP/SAC-CI method with smooth Voronoi potential for calculating resonance states. 242-249
• 
  Hong-Yan Wang, Hui Wang, Robert Bruce King, Henry F. Schaefer III:
  Bis(azulene) "submarine" metal dimer sandwich compounds (C₁₀H₈)₂M₂ (M = Ti, V, Cr, Mn, Fe, Co, Ni): Parallel and opposed orientations. 250-260
• 
  Xue-Feng Zhao, Haixia Li, Caixia Yuan, Yan-Qin Li, Yan-Bo Wu, Zhi-Xiang Wang:
  Linear, planar, and tubular molecular structures constructed by double planar tetracoordinate carbon D_2h C₂(BeH)₄ species via hydrogen-bridged -BeH₂Be- bonds. 261-269
• 
  Jyothish Joy, Anex Jose, Eluvathingal D. Jemmis:
  Continuum in the X-Z - Y weak bonds: Z= main group elements. 270-279
• 
  Berit Heggen, Mahendra Patil, Walter Thiel:
  Cyclization of an α, β-Unsaturated hydrazone catalyzed by a BINOL-phosphoric acid: Pericyclic or not? 280-285
• 
  Arkajyoti Sengupta, Raghunath O. Ramabhadran, Krishnan Raghavachari:
  Breaking a bottleneck: Accurate extrapolation to "gold standard" CCSD(T) energies for large open shell organic radicals at reduced computational cost. 286-295
• 
  Xue-Feng Zhao, Caixia Yuan, Xiang Wang, Jia-Jia Li, Yan-Bo Wu, Xiaotai Wang:
  Computational design of organometallic oligomers featuring 1, 3-metal-carbon bonding and planar tetracoordinate carbon atoms. 296-303
• 
  R. Joshua Mulder, Célia Fonseca Guerra, J. Chris Slootweg, Koop Lammertsma, Friedrich Matthias Bickelhaupt:
  Substituent effects on the optical properties of naphthalenediimides: A frontier orbital analysis across the periodic table. 304-313

Volume 37, Number 3, 2016

Rapid Communication

• 
  Yingdi Jin, Neil Qiang Su, Xin Xu, Hao Hu:
  Self-consistent field for fragmented quantum mechanical model of large molecular systems. 321-326

Full Papers

• 
  Arifin, Maneeporn Puripat, Daisuke Yokogawa, Vudhichai Parasuk, Stephan Irle:
  Glucose transformation to 5-hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical study. 327-335
• 
  Li Rao, Bo Chi, Yanliang Ren, Yongjian Li, Xin Xu, Jian Wan:
  DOX: A new computational protocol for accurate prediction of the protein-ligand binding structures. 336-344
• 
  Dilan Yildiz, Ugur Bozkaya:
  Assessment of the extended Koopmans' theorem for the chemical reactivity: Accurate computations of chemical potentials, chemical hardnesses, and electrophilicity indices. 345-353
• 
  Wojciech Plazinski, Alice Lonardi, Philippe H. Hünenberger:
  Revision of the GROMOS 56A6_CARBO force field: Improving the description of ring-conformational equilibria in hexopyranose-based carbohydrates chains. 354-365
• 
  M. Althaf Hussain, Dolly Vijay, G. Narahari Sastry:
  Buckybowls as adsorbents for CO₂, CH₄, and C₂H₂: Binding and structural insights from computational study. 366-377

Software News and Updates

• 
  Sheng-Chun Yang, Yong-Lei Wang, Gui-Sheng Jiao, Hu-Jun Qian, Zhong-Yuan Lu:
  Accelerating electrostatic interaction calculations with graphical processing units based on new developments of ewald method using non-uniform fast fourier transform. 378-387

Volume 37, Number 4, 2016

Full Papers

• 
  Marzena Jankowska, Teobald Kupka, Leszek Stobinski, Rasmus Faber, Evanildo G. Lacerda Jr., Stephan P. A. Sauer:
  Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers. 395-403
• 
  Karen Druart, Zoltan Palmai, Eyaz Omarjee, Thomas Simonson:
  Protein: Ligand binding free energies: A stringent test for computational protein design. 404-415
• 
  Sirish Kaushik Lakkaraju, Justin A. Lemkul, Jing Huang, Alexander D. MacKerell Jr.:
  DIRECT-ID: An automated method to identify and quantify conformational variations - application to β₂-adrenergic GPCR. 416-425
• 
  Ngaam J. Cheung, Xueming Ding, Hong-Bin Shen:
  Protein folds recognized by an intelligent predictor based-on evolutionary and structural information. 426-436
• 
  Vincent Zoete, Thierry Schüpbach, Christophe Bovigny, Prasad Chaskar, Antoine Daina, Ute F. Röhrig, Olivier Michielin:
  Attracting cavities for docking. Replacing the rough energy landscape of the protein by a smooth attracting landscape. 437-447
• 
  Murat Keçeli, Hong Zhang, Peter Zapol, David A. Dixon, Albert F. Wagner:
  Shift-and-invert parallel spectral transformation eigensolver: Massively parallel performance for density-functional based tight-binding. 448-459

Volume 37, Number 5, 2016

Full Papers

• 
  Anna Stachiewicz, Andrzej Molski:
  Diffusive dynamics of DNA unzipping in a nanopore. 467-476
• 
  Rahul V. Pinjari, Mickaël G. Delcey, Meiyuan Guo, Michael Odelius, Marcus Lundberg:
  Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra. 477-486
• 
  Yu Harabuchi, Yuriko Ono, Satoshi Maeda, Tetsuya Taketsugu, Kristopher Keipert, Mark S. Gordon:
  Nontotally symmetric trifurcation of an S_N2 reaction pathway. 487-493
• 
  Christophe Narth, Louis Lagardère, Étienne Polack, Nohad Gresh, Qiantao Wang, David R. Bell, Joshua A. Rackers, Jay W. Ponder, Pengyu Y. Ren, Jean-Philip Piquemal:
  Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles. 494-506

Software News and Updates

• 
  Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson, Liviu F. Chibotaru, Mickaël G. Delcey, Luca De Vico, Ignacio Fdez. Galván, Nicolas Ferré, Luis Manuel Frutos, Laura Gagliardi, Marco Garavelli, Angelo Giussani, Chad E. Hoyer, Giovanni Li Manni, Hans Lischka, Dongxia Ma, Per-Åke Malmqvist, Thomas Müller, Artur Nenov, Massimo Olivucci, Thomas Bondo Pedersen, Daoling Peng, Felix Plasser, Ben Pritchard, Markus Reiher, Ivan Rivalta, Igor Schapiro, Javier Segarra-Martí, Michael Stenrup, Donald G. Truhlar, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Victor P. Vysotskiy, Oliver Weingart, Felipe Zapata, Roland Lindh:
  Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. 506-541

Volume 37, Number 6, 2016

Advanced Sampling in Molecular Simulation
Editorial

• 
  Wei Yang:
  Advanced Sampling for Molecular Simulation is Coming of Age. 549

Full Papers

• 
  Kuo-Hao Lee, Jianhan Chen:
  Multiscale enhanced sampling of intrinsically disordered protein conformations. 550-557
• 
  Gregory R. Bowman:
  Accurately modeling nanosecond protein dynamics requires at least microseconds of simulation. 558-566
• 
  Chao Lv, Erick W. Aitchison, Dongsheng Wu, Lianqing Zheng, Xiaolin Cheng, Wei Yang:
  Comparative exploration of hydrogen sulfide and water transmembrane free energy surfaces via orthogonal space tempering free energy sampling. 567-574
• 
  Davide Branduardi, Fabrizio Marinelli, José D. Faraldo-Gómez:
  Atomic-resolution dissection of the energetics and mechanism of isomerization of hydrated ATP-Mg²⁺ through the SOMA string method. 575-586
• 
  Alex Dickson, Logan S. Ahlstrom, Charles L. Brooks III:
  Coupled folding and binding with 2D Window-Exchange Umbrella Sampling. 587-594
• 
  Xiongwu Wu, Bernard R. Brooks, Eric Vanden-Eijnden:
  Self-guided Langevin dynamics via generalized Langevin equation. 595-601
• 
  Juan M. Bello-Rivas, Ron Elber:
  Simulations of thermodynamics and kinetics on rough energy landscapes with milestoning. 602-613
• 
  Xiangda Peng, Yuebin Zhang, Huiying Chu, Guohui Li:
  Free energy simulations with the AMOEBA polarizable force field and metadynamics on GPU platform. 614-622

Volume 37, Number 7, 2016

Full Papers

• 
  Alexander Cumberworth, Jennifer M. Bui, Jörg Gsponer:
  Free energies of solvation in the context of protein folding: Implications for implicit and explicit solvent models. 629-640
• 
  Andrei V. Bandura, Vitaly V. Porsev, Robert A. Evarestov:
  Application of zone-folding approach to the first-principles estimation of thermodynamic properties of carbon and ZrS₂-based nanotubes. 641-652
• 
  Zhao Jin, Chunwei Yang, Fenglei Cao, Feng Li, Zhifeng Jing, Long Chen, Zhe Shen, Liang Xin, Sijia Tong, Huai Sun:
  Hierarchical atom type definitions and extensible all-atom force fields. 653-664
• 
  Arne Scherrer, Daniel Sebastiani:
  Moment expansion of the linear density-density response function. 665-674
• 
  Gessenildo Pereira Rodrigues, Elizete Ventura, Silmar Andrade do Monte, Mario Barbatti:
  UV-photoexcitation and ultrafast dynamics of HCFC-132b (CF₂ClCH₂Cl). 675-683
• 
  Haitao Sun, Shian Zhang, Cheng Zhong, Zhenrong Sun:
  Theoretical study of excited states of DNA base dimers and tetramers using optimally tuned range-separated density functional theory. 684-693

Volume 37, Number 8, 2016

Full Papers

• 
  Miguel Angelo Fonseca de Souza, Elizete Ventura, Silmar Andrade do Monte, José M. Riveros, Ricardo L. Longo:
  Revisiting the concept of the (a)synchronicity of diels-alder reactions based on the dynamics of quasiclassical trajectories. 701-711
• 
  Hiraku Oshima, Masahiro Kinoshita:
  A highly efficient hybrid method for calculating the hydration free energy of a protein. 712-723
• 
  Ryuhei Harada, Tomotake Nakamura, Yasuteru Shigeta:
  Sparsity-weighted outlier FLOODing (OFLOOD) method: Efficient rare event sampling method using sparsity of distribution. 724-738
• 
  Christine-Andrea Roth, Tom Dreyfus, Charles H. Robert, Frédéric Cazals:
  Hybridizing rapidly exploring random trees and basin hopping yields an improved exploration of energy landscapes. 739-752
• 
  Jessica K. Gagnon, Sean M. Law, Charles L. Brooks III:
  Flexible CDOCKER: Development and application of a pseudo-explicit structure-based docking method within CHARMM. 753-762
• 
  Simon W. L. Hogan, Tanja Van Mourik:
  Competition between hydrogen and halogen bonding in halogenated 1-methyluracil: Water systems. 763-770
• 
  Julien Racine, Denis Hagebaum-Reignier, Yannick Carissan, Stéphane Humbel:
  Recasting wave functions into valence bond structures: A simple projection method to describe excited states. 771-779

Volume 37, Number 9, 2016

Full Papers

• 
  Cláudio M. Lousada, Pavel A. Korzhavyi:
  Surface chemistry of oxygen on aluminum - Performance of the density functionals: PBE, PBE0, M06, and M06-L. 787-794
• 
  Min Li, John Z. H. Zhang, Fei Xia:
  A new algorithm for construction of coarse-grained sites of large biomolecules. 795-804
• 
  Alain C. Vaucher, Moritz P. Haag, Markus Reiher:
  Real-time feedback from iterative electronic structure calculations. 805-812
• 
  Xi Chen, Fu-Quan Bai, Yongan Tang, Hong-Xing Zhang:
  How the substituents in corannulene and sumanene derivatives alter their molecular assemblings and charge transport properties? - A theoretical study with a dimer model. 813-824
• 
  Bolong Huang:
  4f fine-structure levels as the dominant error in the electronic structures of binary lanthanide oxides. 825-835
• 
  Pin-Chih Su, Michael E. Johnson:
  Evaluating thermodynamic integration performance of the new amber molecular dynamics package and assess potential halogen bonds of enoyl-ACP reductase (FabI) benzimidazole inhibitors. 836-847
• 
  Maciej Dziubinski, Bogdan Lesyng:
  Toward the identification of molecular cogs. 848-860
• 
  Davide Presti, Frédéric Labat, Alfonso Pedone, Michael J. Frisch, Hrant P. Hratchian, Ilaria Ciofini, Maria Cristina Menziani, Carlo Adamo:
  Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach. 861-870

Volume 37, Number 10, April 2016

Full Papers

• 
  Hongbo Du, Xianghong Qian:
  The hydration properties of carboxybetaine zwitterion brushes. 877-885
• 
  Yasuhito Ohta:
  Possible mechanism of BN fullerene formation from a boron cluster: Density-functional tight-binding molecular dynamics simulations. 886-895
• 
  You Xu, Kenno Vanommeslaeghe, Alexey Aleksandrov, Alexander D. MacKerell Jr., Lennart Nilsson:
  Additive CHARMM force field for naturally occurring modified ribonucleotides. 896-912
• 
  Roman Osman, Mihaly Mezei, Stanislav Engel:
  The role of protein "Stability patches" in molecular recognition: A case study of the human growth hormone-receptor complex. 913-919
• 
  Leebyn Chong, Fikret Aydin, Meenakshi Dutt:
  Implicit solvent coarse-grained model of polyamidoamine dendrimers: Role of generation and pH. 920-926
• 
  Evan J. Arthur, Charles L. Brooks III:
  Parallelization and improvements of the generalized born model with a simple sWitching function for modern graphics processors. 927-939
• 
  Rodrigo Galindo-Murillo, Luis Enrique Aguilar-Suárez, Joaquín Barroso-Flores:
  A mixed DFT-MD methodology for the in silico development of drug releasing macrocycles. Calix and thia-calix[N]arenes as carriers for Bosutinib and Sorafenib. 940-946
• 
  Sergi Vela, Maria Fumanal, Jordi Ribas-Ariño, Vincent Robert:
  On the zeroth-order hamiltonian for CASPT2 calculations of spin crossover compounds. 947-953

Volume 37, Number 11, April 2016

Full Papers

• 
  Artem B. Mamonov, Mohammad Moghadasi, Hanieh Mirzaei, Shahrooz Zarbafian, Laurie E. Grove, Tanggis Bohnuud, Pirooz Vakili, Ioannis Ch. Paschalidis, Sandor Vajda, Dima Kozakov:
  Focused grid-based resampling for protein docking and mapping. 961-970
• 
  Il Seung Youn, Woo Jong Cho, Kwang S. Kim:
  Effects of an electric field on interaction of aromatic systems. 971-975
• 
  Yuedong Yang, Yaoqi Zhou:
  Effective protein conformational sampling based on predicted torsion angles. 976-980
• 
  Ingrid G. Prandi, Lucas Viani, Oliviero Andreussi, Benedetta Mennucci:
  Combining classical molecular dynamics and quantum mechanical methods for the description of electronic excitations: The case of carotenoids. 981-991
• 
  Bhaskar Sharma, Y. Indra Neela, G. Narahari Sastry:
  Structures and energetics of complexation of metal ions with ammonia, water, and benzene: A computational study. 992-1004
• 
  Matthias Witte, Uwe Gerstmann, Adam Neuba, Gerald Henkel, Wolf Gero Schmidt:
  Density functional theory of the Cu_A-like Cu₂S₂ diamond core in Cu 2II(NGuaS)₂Cl₂. 1005-1018

Software News and Updates

• 
  Eric G. Kratz, Alice R. Walker, Louis Lagardère, Filippo Lipparini, Jean-Philip Piquemal, G. Andrés Cisneros:
  LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields. 1019-1029
• 
  Stefan Maintz, Volker L. Deringer, Andreì L. Tchougréeff, Richard Dronskowski:
  LOBSTER: A tool to extract chemical bonding from plane-wave based DFT. 1030-1035

Volume 37, Number 12, May 2016

Rapid Communication

• 
  Jiaye Su, Keda Yang:
  Temperature dependence of the transport of single-file water molecules through a hydrophobic channel. 1043-1047

Full Papers

• 
  Seydou Traoré, Kyle E. Roberts, David Allouche, Bruce Randall Donald, Isabelle André, Thomas Schiex, Sophie Barbe:
  Fast search algorithms for computational protein design. 1048-1058
• 
  Jiri Brabec, Chao Yang, Evgeny Epifanovsky, Anna I. Krylov, Esmond Ng:
  Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equations. 1059-1067
• 
  Daniela E. Ortega, Quynh Nhu N. Nguyen, Dean J. Tantillo, Alejandro Toro-Labbé:
  The catalytic effect of the NH₃ base on the chemical events in the caryolene-forming carbocation cascade. 1068-1081
• 
  Emanuele Rossini, Ernst-Walter Knapp:
  Proton solvation in protic and aprotic solvents. 1082-1091
• 
  Johannes Heuser, Sebastian Höfener:
  Wave-function frozen-density embedding: Approximate analytical nuclear ground-state gradients. 1092-1101
• 
  Bachir Aoun:
  Fullrmc, a rigid body reverse monte carlo modeling package enabled with machine learning and artificial intelligence. 1102-1111
• 
  Ronald D. Hills Jr., Nicholas McGlinchey:
  Model parameters for simulation of physiological lipids. 1112-1118

Software News and Updates

• 
  Md. Tamjidul Hoque, Yuedong Yang, Avdesh Mishra, Yaoqi Zhou:
  sDFIRE: Sequence-specific statistical energy function for protein structure prediction by decoy selections. 1119-1124
• 
  Yu Takano, Kazuto Nakata, Yasushige Yonezawa, Haruki Nakamura:
  Development of massive multilevel molecular dynamics simulation program, platypus (PLATform for dYnamic protein unified simulation), for the elucidation of protein functions. 1125-1132

Volume 37, Number 13, May 2016

Full Papers

• 
  Yasushige Yonezawa:
  A method for predicting protein conformational pathways by using molecular dynamics simulations guided by difference distance matrices. 1139-1146
• 
  Tiziana Ginex, Jordi Muñoz-Muriedas, Enric Herrero, Enric Gibert, Pietro Cozzini, F. Javier Luque:
  Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM-MST solvation models in 3D-QSAR. 1147-1162
• 
  Xin Zhang, Yuan Zhao, Honggao Yan, Zexing Cao, Yirong Mo:
  Combined QM(DFT)/MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (yCD). 1163-1174
• 
  Yuwei Zhou, Jianming Wu, Xin Xu:
  Improving B3LYP heats of formation with three-dimensional molecular descriptors. 1175-1190
• 
  Svetlana Artemova, Léonard Jaillet, Stephane Redon:
  Automatic molecular structure perception for the universal force field. 1191-1205
• 
  Liudmyla K. Sviatenko, Leonid Gorb, Frances C. Hill, Danuta Leszczynska, Jerzy Leszczynski:
  Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: A theoretical approach. 1206-1213
• 
  Xiao Ru, Ce Song, Zijing Lin:
  A genetic algorithm encoded with the structural information of amino acids and dipeptides for efficient conformational searches of oligopeptides. 1214-1222
• 
  Ghazaleh Taherzadeh, Yuedong Yang, Tuo Zhang, Alan Wee-Chung Liew, Yaoqi Zhou:
  Sequence-based prediction of protein-peptide binding sites using support vector machine. 1223-1229

Software News and Updates

• 
  Jan Rezác:
  Cuby: An integrative framework for computational chemistry. 1230-1237
• 
  Salvador Cardona-Serra, Luis Escalera-Moreno, José J. Baldoví, Alejandro Gaita-Ariño, Juan M. Clemente-Juan, Eugenio Coronado:
  SIMPRE1.2: Considering the hyperfine and quadrupolar couplings and the nuclear spin bath decoherence. 1238-1244

Volume 37, Number 14, May 2016

Full Papers

• 
  Hanzhong Liu, Minghai Li, Jue Fan, Shuanghong Huo:
  Inherent structure versus geometric metric for state space discretization. 1251-1258
• 
  Anna V. Pomogaeva, Keiji Morokuma, Alexey Y. Timoshkin:
  Trimeric cluster of lithium amidoborane - the smallest unit for the modeling of hydrogen release mechanism. 1259-1264
• 
  Israel Fernández, Fernando P. Cossío:
  Interplay between aromaticity and strain in double group transfer reactions to 1, 2-benzyne. 1265-1273
• 
  David G. Tomlinson, Andrey Asadchev, Mark S. Gordon:
  A new approach for second-order perturbation theory. 1274-1282
• 
  Kristopher Opron, Kelin Xia, Zach Burton, Guo-Wei Wei:
  Flexibility-rigidity index for protein-nucleic acid flexibility and fluctuation analysis. 1283-1295
• 
  Hoora Shaghaghi, Hossein Pasha Ebrahimi, Fariba Fathi, Niloufar Bahrami Panah, Mehdi Jalali-Heravi, Mohsen Tafazzoli:
  A simple graphical approach to predict local residue conformation using NMR chemical shifts and density functional theory. 1296-1305
• 
  Bun Chan, Jong-Won Song, Yukio Kawashima, Kimihiko Hirao:
  Performance of the OP correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same-spin correlations. 1306-1312
• 
  Shulai Lei, Beate Paulus, Shujuan Li, Burkhard Schmidt:
  Curvature-dependent adsorption of water inside and outside armchair carbon nanotubes. 1313-1320
• 
  Lei Gao, Yanli Zeng, Xueying Zhang, Lingpeng Meng:
  Comparative studies on group III σ-hole and π-hole interactions. 1321-1327

Volume 37, Number 15, June 2016

Full Papers

• 
  Charlotte Brückner, Bernd Engels:
  A theoretical description of charge reorganization energies in molecular organic P-type semiconductors. 1335-1344
• 
  Dumitru-Claudiu Sergentu, Grégoire David, Gilles Montavon, Rémi Maurice, Nicolas Galland:
  Scrutinizing "Invisible" astatine: A challenge for modern density functionals. 1345-1354
• 
  Majid El-Hamdi, Miquel Solà, Jordi Poater, Alexey Y. Timoshkin:
  Complexes of adamantane-based group 13 Lewis acids and superacids: Bonding analysis and thermodynamics of hydrogen splitting. 1355-1362
• 
  Weiwei Wang, Jing-Shuang Dang, Xiang Zhao, Shigeru Nagase:
  Regioselective multistep reconstructions of half-saturated zigzag carbon nanotubes. 1363-1366
• 
  Irina L. Rusakova, Yury Yu. Rusakov, Leonid B. Krivdin:
  First example of the correlated calculation of the one-bond tellurium-carbon spin-spin coupling constants: Relativistic effects, vibrational corrections, and solvent effects. 1367-1372
• 
  Ignacy Cukrowski, Paidamwoyo Mangondo:
  Interacting quantum fragments-rooted preorganized-interacting fragments attributed relative molecular stability of the Be^II complexes of nitrilotriacetic acid and nitrilotri-3-propionic acid. 1373-1387
• 
  Muhammad A. Hagras, Alexei A. Stuchebrukhov:
  Electron tunneling in proteins program. 1388-1395
• 
  Juan Pablo Martínez, Miquel Solà, Alexander A. Voityuk:
  Theoretical estimation of the rate of photoinduced charge transfer reactions in triphenylamine C₆₀ donor-acceptor conjugate. 1396-1405

Volume 37, Number 16, June 2016

Full Papers

• 
  Shalini Awasthi, Venkat Kapil, Nisanth N. Nair:
  Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics. 1413-1424
• 
  Yixiang X. Cao, Thomas Hughes, Dave Giesen, Mathew D. Halls, Alexander Goldberg, Tati Reddy Vadicherla, G. Madhavi Sastry, Bhargav Patel, Woody Sherman, Andrew L. Weisman, Richard A. Friesner:
  Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules. 1425-1441
• 
  Vitaly V. Porsev, Andrei V. Bandura, Robert A. Evarestov:
  Temperature dependence of strain energy and thermodynamic properties of V₂O₅-based single-walled nanotubes: Zone-folding approach. 1442-1450
• 
  Takao Tsuneda, Raman K. Singh, Ayako Nakata:
  Relationship between orbital energy gaps and excitation energies for long-chain systems. 1451-1462
• 
  Andrea Lombardi, Fernando Pirani, Antonio Laganà, Massimiliano Bartolomei:
  Energy transfer dynamics and kinetics of elementary processes (promoted) by gas-phase CO₂-N₂ collisions: Selectivity control by the anisotropy of the interaction. 1463-1475
• 
  Zhenlian Chen, Jun Li:
  A new method applicable to study solid compounds with multiple polyhedral structures. 1476-1483
• 
  Bitupon Borthakur, Bernard Silvi, Rian D. Dewhurst, Ashwini K. Phukan:
  Theoretical strategies toward stabilization of singlet remote N-heterocyclic carbenes. 1484-1490

Software News and Updates

• 
  John Kendrick, Andrew D. Burnett:
  PDielec: The calculation of infrared and terahertz absorption for powdered crystals. 1491-1504
• 
  Shilpa R. Nath, Sudheer S. Kurup, Kaustubh A. Joshi:
  PyGlobal: A toolkit for automated compilation of DFT-based descriptors. 1505-1510
• 
  Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, Axel Schild:
  ORBKIT: A modular python toolbox for cross-platform postprocessing of quantum chemical wavefunction data. 1511-1520
• 
  César Mogo, João Brandão:
  N-dimensional switch function for energy conservation in multiprocess reaction dynamics. 1521-1524

Volume 37, Number 17, June 2016

Full Papers

• 
  N. L. Moreira, Braulio G. A. Brito, J. N. Teixeira Rabelo, Ladir Cândido:
  Quantum monte carlo study of the energetics of small hydrogenated and fluoride lithium clusters. 1531-1536
• 
  Andrey Alekseenko, Olga Kononova, Yaroslav Kholodov, Kenneth A. Marx, Valeri Barsegov:
  SOP-GPU: influence of solvent-induced hydrodynamic interactions on dynamic structural transitions in protein assemblies. 1537-1551
• 
  Natalia Zarycz, Patricio F. Provasi, Gabriel I. Pagola, Marta B. Ferraro, Stefano Pelloni, Paolo Lazzeretti:
  Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules. 1552-1558
• 
  Xianjin Xu, Zhiwei Ma, Hongmin Sun, Xiaoqin Zou:
  SM-TF: A structural database of small molecule-transcription factor complexes. 1559-1564
• 
  Changjun Chen, Yanzhao Huang:
  Walking freely in the energy and temperature space by the modified replica exchange molecular dynamics method. 1565-1575
• 
  Indrajit Deb, Rupak Pal, Joanna Sarzynska, Ansuman Lahiri:
  Reparameterizations of the χ Torsion and Lennard-Jones σ Parameters Improve the Conformational Characteristics of Modified Uridines. 1576-1588
• 
  Martin A. Olsson, Pär Söderhjelm, Ulf Ryde:
  Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level. 1589-1600
• 
  Daniel Bellinger, Volker Settels, Wenlan Liu, Reinhold F. Fink, Bernd Engels:
  Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials. 1601-1610
• 
  Simona Tusar, Antonija Lesar:
  Hydrogen bonding in the hydroxysulfinyl radical-formic acid-water system: A theoretical study. 1611-1625

Software News and Updates

• 
  Alexey V. Akimov:
  Libra: An open-Source "methodology discovery" library for quantum and classical dynamics simulations. 1626-1649

Volume 37, Number 18, July 2016

Full Papers

• 
  Sudhir K. Sahoo, Nisanth N. Nair:
  CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite supported Rh_n clusters. 1657-1667
• 
  Donghai Yu, Ruobing Du, Ji-Chang Xiao:
  pKa prediction for acidic phosphorus-containing compounds using multiple linear regression with computational descriptors. 1668-1671
• 
  Francesco Zaccaria, Lando P. Wolters, Célia Fonseca Guerra, Laura Orian:
  Insights on selenium and tellurium diaryldichalcogenides: A benchmark DFT study. 1672-1680
• 
  Travis V. Harris, Robert K. Szilagyi:
  Protein environmental effects on iron-sulfur clusters: A set of rules for constructing computational models for inner and outer coordination spheres. 1681-1696
• 
  Leighton Jones, Benjamin J. Whitaker:
  Modeling a halogen dance reaction mechanism: A density functional theory study. 1697-1703
• 
  Sean T. Holmes, Fahri Alkan, Robbie J. Iuliucci, Karl T. Mueller, Cecil Dybowski:
  Analysis of the bond-valence method for calculating ²⁹Si and ³¹P magnetic shielding in covalent network solids. 1704-1710
• 
  Maria M. Reif, Martin Zacharias:
  Rapid approximate calculation of water binding free energies in the whole hydration domain of (bio)macromolecules. 1711-1724
• 
  Zhiguang Jia, Jianhan Chen:
  Necessity of high-resolution for coarse-grained modeling of flexible proteins. 1725-1733

Software News and Updates

• 
  Yuedong Yang, Jian Zhan, Yaoqi Zhou:
  SPOT-Ligand: Fast and effective structure-based virtual screening by binding homology search according to ligand and receptor similarity. 1734-1739
• 
  Israel Cabeza de Vaca, Sandra Acebes, Victor Guallar:
  Ecoupling server: A tool to compute and analyze electronic couplings. 1740-1745

Volume 37, Number 19, July 2016

Full Papers

• 
  Fernando José Holguín-Gallego, Rodrigo Chávez-Calvillo, Marco García-Revilla, Evelio Francisco, Ángel Martín Pendás, Tomás Rocha-Rinza:
  Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities. 1753-1765
• 
  Tereza Zábojníková, Radim Cajzl, Jakob Kljun, Zdenek Chval, Iztok Turel, Jaroslav V. Burda:
  Interactions of the "piano-stool" [ruthenium(II)(η⁶-arene)(quinolone)Cl]⁺ complexes with water; DFT computational study. 1766-1780
• 
  David Mignon, Thomas Simonson:
  Comparing three stochastic search algorithms for computational protein design: Monte Carlo, replica exchange Monte Carlo, and a multistart, steepest-descent heuristic. 1781-1793
• 
  Stefan Vogt-Geisse, Alejandro Toro-Labbé:
  Chemical potential and reaction electronic flux in symmetry controlled reactions. 1794-1800
• 
  Tatiana Vasilevskaya, Maria G. Khrenova, Alexander V. Nemukhin, Walter Thiel:
  Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2. 1801-1809
• 
  Margareta R. A. Blomberg, Per E. M. Siegbahn:
  Improved free energy profile for reduction of NO in cytochrome c dependent nitric oxide reductase (cNOR). 1810-1818
• 
  Piero Procacci:
  Reformulating the entropic contribution in molecular docking scoring functions. 1819-1827
• 
  Andreas Köster, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler, Jadran Vrabec, Thomas D. Kühne:
  Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. 1828-1838
• 
  Junpyo Kwon, Myeongsang Lee, Sungsoo Na:
  Sodium chloride's effect on self-assembly of diphenylalanine bilayer. 1839-1846

Software News and Updates

• 
  Dmytro Kosenkov:
  PyFREC: Software for Förster electronic coupling evaluation in molecular fragments. 1847-1854

Volume 37, Number 20, July 2016

Rapid Communication

• 
  Laura J. Kingsley, Juan Esquivel-Rodríguez, Ying Yang, Daisuke Kihara, Markus A. Lill:
  Ranking protein-protein docking results using steered molecular dynamics and potential of mean force calculations. 1861-1865

Full Papers

• 
  Anthony Scemama, Thomas Applencourt, Emmanuel Giner, Michel Caffarel:
  Quantum Monte Carlo with very large multideterminant wavefunctions. 1866-1875
• 
  Emilia Makarewicz, Jan Lundell, Agnieszka J. Gordon, Slawomir Berski:
  On the nature of interactions in the F₂OXe^...NCCH₃ complex: Is there the Xe(IV)-N bond? 1876-1886
• 
  Morten S. Nørby, Jógvan Magnus H. Olsen, Jacob Kongsted, Hans Jorgen Aagard Jensen:
  Multipole moments for embedding potentials: Exploring different atomic allocation algorithms. 1887-1896
• 
  Jan Huwald, Stephan Richter, Bashar Ibrahim, Peter Dittrich:
  Compressing molecular dynamics trajectories: Breaking the one-bit-per-sample barrier. 1897-1906
• 
  Li-Hua Gan, Dan Lei, Patrick W. Fowler:
  Structural interconnections and the role of heptagonal rings in endohedral trimetallic nitride template fullerenes. 1907-1913
• 
  Nils Herrmann, Norah Heinz, Michael Dolg, Xiaoyan Cao:
  Quantum chemical study of the autoxidation of ascorbate. 1914-1923
• 
  Hiroo Nozaki, Yosuke Fujii, Kazuhide Ichikawa, Taku Watanabe, Yuichi Aihara, Akitomo Tachibana:
  Theoretical study of lithium ionic conductors by electronic stress tensor density and electronic kinetic energy density. 1924-1934
• 
  Amani Tahat, Jordi Martí:
  Multistate empirical valence bond study of temperature and confinement effects on proton transfer in water inside hydrophobic nanochannels. 1935-1946

Volume 37, Number 21, August 2016

Full Papers

• 
  Ana M. Torres, Steve Scheiner, Ajit K. Roy, Andrés M. Garay-Tapia, John Bustamante, Tapas Kar:
  Segmentation and additive approach: A reliable technique to study noncovalent interactions of large molecules at the surface of single-wall carbon nanotubes. 1953-1961
• 
  Gabriel Aires Urquiza-Carvalho, Wallace Duarte Fragoso, Gerd Bruno Rocha:
  Assessment of semiempirical enthalpy of formation in solution as an effective energy function to discriminate native-like structures in protein decoy sets. 1962-1972
• 
  Tigran M. Abramyan, James A. Snyder, Aby A. Thyparambil, Steven J. Stuart, Robert A. Latour:
  Cluster analysis of molecular simulation trajectories for systems where both conformation and orientation of the sampled states are important. 1973-1982
• 
  Hiroaki Nishizawa, Yoshifumi Nishimura, Masato Kobayashi, Stephan Irle, Hiromi Nakai:
  Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation. 1983-1992
• 
  Benjamin G. Janesko:
  Topological analysis of the electron delocalization range. 1993-2005
• 
  Alexis Lamiable, Pierre Thévenet, Pierre Tufféry:
  A critical assessment of hidden markov model sub-optimal sampling strategies applied to the generation of peptide 3D models. 2006-2016
• 
  Tetsuro Nagai, George A. Pantelopulos, Takuya Takahashi, John E. Straub:
  On the use of mass scaling for stable and efficient simulated tempering with molecular dynamics. 2017-2028

Software News and Updates

• 
  Steven Ramsey, Crystal Nguyen, Romelia Salomón-Ferrer, Ross C. Walker, Michael K. Gilson, Tom Kurtzman:
  Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST. 2029-2037

Erratum

• 
  Maarten G. Wolf, Martin Hoefling, Camilo Aponte-Santamaría, Helmut Grubmüller, Gerrit Groenhof:
  Corrigendum: g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation. 2038

Volume 37, Number 22, August 2016

Full Papers

• 
  Kyrylo Klimenko, Victor Kuzmin, Liudmila Ognichenko, Leonid Gorb, Manoj Shukla, Natalia Vinas, Edward J. Perkins, Pavel G. Polishchuk, Anatoly G. Artemenko, Jerzy Leszczynski:
  Novel enhanced applications of QSPR models: Temperature dependence of aqueous solubility. 2045-2051
• 
  Heiner Schröder, Tobias Schwabe:
  Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations. 2052-2059
• 
  Steven W. Rick:
  A polarizable, charge transfer model of water using the drude oscillator. 2060-2066
• 
  Dennis M. Elking:
  Torque and atomic forces for Cartesian tensor atomic multipoles with an application to crystal unit cell optimization. 2067-2080
• 
  Szymon Smiga, Fabio Della Sala, Adam Buksztel, Ireneusz Grabowski, Eduardo Fabiano:
  Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods. 2081-2090

Software News and Updates

• 
  Iwona E. Weidlich, Igor V. Filippov:
  Using the gini coefficient to measure the chemical diversity of small-molecule libraries. 2091-2097
• 
  Michelle M. Kuttel, Jonas Ståhle, Göran Widmalm:
  CarbBuilder: Software for building molecular models of complex oligo- and polysaccharide structures. 2098-2105
• 
  Efthymios I. Ioannidis, Terry Z. H. Gani, Heather J. Kulik:
  molSimplify: A toolkit for automating discovery in inorganic chemistry. 2106-2117

Volume 37, Number 23, September 2016

Full Papers

• 
  Oleksandr Loboda, Francesca Ingrosso, Manuel F. Ruiz-López, Heribert Reis, Claude Millot:
  Dipole and quadrupole polarizabilities of the water molecule as a function of geometry. 2125-2132
• 
  Christian Tantardini, Davide Ceresoli, Enrico Benassi:
  Source function and plane waves: Toward complete bader analysis. 2133-2139
• 
  Yusuke Kanematsu, Masanori Tachikawa, Yu Takano:
  Inverse Ubbelohde effect in the short hydrogen bond of photosystem II: Relation between H/D isotope effect and symmetry in potential energy profile. 2140-2145
• 
  Vera Stehr, Reinhold F. Fink, Carsten Deibel, Bernd Engels:
  Charge carrier mobilities in organic semiconductor crystals based on the spectral overlap. 2146-2156
• 
  Xiping Gong, Zhenhua Chen, Wei Wu:
  The application of cholesky decomposition in valence bond calculation. 2157-2162

Erratum

• 
  Emanuele Rossini, Ernst-Walter Knapp:
  Erratum: Proton solvation in protic and aprotic solvents [J. Comput. Chem. 37, 2015 1082-1091]. 2163-2164

Volume 37, Number 24, September 2016

Full Papers

• 
  Evan J. Arthur, Charles L. Brooks III:
  Efficient implementation of constant pH molecular dynamics on modern graphics processors. 2171-2180
• 
  Matthias Witte, Benjamin Grimm-Lebsanft, Arne Goos, Stephan Binder, Michael Rübhausen, Martin Bernard, Adam Neuba, Serge I. Gorelsky, Uwe Gerstmann, Gerald Henkel, Wolf Gero Schmidt, Sonja Herres-Pawlis:
  Optical response of the Cu₂S₂ diamond core in Cu2II(NGuaS)₂Cl₂. 2181-2192
• 
  Sunghwan Choi, Oh-Kyoung Kwon, Jaewook Kim, Woo Youn Kim:
  Performance of heterogeneous computing with graphics processing unit and many integrated core for hartree potential calculations on a numerical grid. 2193-2201
• 
  Manas Ghara, Sudip Pan, Anand Kumar, Gabriel Merino, Pratim Kumar Chattaraj:
  Structure, stability, and nature of bonding in carbon monoxide bound EX3+ complexes (E = group 14 element; X = H, F, Cl, Br, I). 2202-2211
• 
  Li-Hong Liu, Dan Wu, Shu-Hua Xia, Ganglong Cui:
  Theoretical study on photooxidation mechanism of ruthenium complex [Ru(II)-(bpy)₂(TMBiimH₂)]²⁺ with molecular oxygen. 2212-2219
• 
  Andreas Erlebach, Timm Ott, Christoph Otzen, Stephanie Schubert, Justyna Czaplewska, Ulrich S. Schubert, Marek Sierka:
  Thermodynamic compatibility of actives encapsulated into PEG-PLA nanoparticles: In Silico predictions and experimental verification. 2220-2227
• 
  Pingying Liu, Qiufeng Chen, Jing Ma:
  Design of [2]rotaxane through image threshold segmentation of electrostatic potential image. 2228-2241

Volume 37, Number 25, September 2016

Full Papers

• 
  Praphasiri Dolbundalchok, Daniel Peláez, Emad F. Aziz, Annika Bande:
  Geometrical control of the interatomic coulombic decay process in quantum dots for infrared photodetectors. 2249-2259
• 
  Lynn Groß, Carmen Herrmann:
  Local electric dipole moments: A generalized approach. 2260-2265
• 
  Jingbai Li, Giovana da Silva Ramos, Andrey Yu Rogachev:
  Stability of functionalized corannulene cations [R-C₂₀H₁₀]⁺: An influence of the nature of R-Group. 2266-2278
• 
  Jorge I. Martínez-Araya:
  A generalized operational formula based on total electronic densities to obtain 3D pictures of the dual descriptor to reveal nucleophilic and electrophilic sites accurately on closed-shell molecules. 2279-2303
• 
  Junji Seino, Hiromi Nakai:
  Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit. 2304-2315
• 
  Xiaojun Li, Zhijun Yan, Shuna Li:
  The nature of structure and bonding between transition metal and mixed Si-Ge tetramers: A 20-electron superatom system. 2316-2323

Software News and Updates

• 
  Lynn Groß, Carmen Herrmann:
  GenLocDip: A Generalized Program to Calculate and Visualize Local Electric Dipole Moments. 2324-2334

Volume 37, Number 26, October 2016

Full Papers

• 
  Kaori Ueno-Noto, Keiko Takano:
  Water molecules inside protein structure affect binding of monosaccharides with HIV-1 antibody 2G12. 2341-2348
• 
  Ruixing Wang, Mikhail Ozhgibesov, Hajime Hirao:
  Partial hessian fitting for determining force constant parameters in molecular mechanics. 2349-2359
• 
  Diego Paschoal, Célia Fonseca Guerra, Marcone Augusto L. de Oliveira, Teodorico C. Ramalho, Hélio F. Dos Santos:
  Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set. 2360-2373
• 
  A. Daniel Boese, Joachim Sauer:
  Accurate adsorption energies for small molecules on oxide surfaces: CH₄/MgO(001) and C₂H₆/MgO(001). 2374-2385
• 
  Jiahui Liu, Yiying Zheng, Ying Liu, Haiyan Yuan, Jingping Zhang:
  Mechanistic insight on (E)-methyl 3-(2-aminophenyl)acrylate cyclization reaction by multicatalysis of solvent and substrate. 2386-2394
• 
  Jacek Koput:
  Ab initio potential energy surface and vibration-rotation energy levels of silicon dicarbide, SiC₂. 2395-2402

Volume 37, Number 27, October 2016

Full Papers

• 
  Stuart J. Davie, Nicodemo Di Pasquale, Paul L. A. Popelier:
  Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer. 2409-2422
• 
  Xingqing Xiao, Michelle E. Hung, Joshua N. Leonard, Carol K. Hall:
  Adding energy minimization strategy to peptide-design algorithm enables better search for RNA-binding peptides: Redesigned λ N peptide binds boxB RNA. 2423-2435
• 
  Changhao Wang, Peter H. Nguyen, Kevin Pham, Danielle Huynh, Thanh-Binh Nancy Le, Hongli Wang, Pengyu Y. Ren, Ray Luo:
  Calculating protein-ligand binding affinities with MMPBSA: Method and error analysis. 2436-2446
• 
  Yu-ya Ohnishi, Seiichiro Ten-no:
  Explicitly correlated frequency-independent second-order green's function for accurate ionization energies. 2447-2453
• 
  Maria Fumanal, Chantal Daniel:
  Description of excited states in [Re(Imidazole)(CO)₃(Phen)]⁺ including solvent and spin-orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach. 2454-2466
• 
  Wolfgang Quapp, Josep Maria Bofill:
  Reaction rates in a theory of mechanochemical pathways. 2467-2478

Volume 37, Number 28, October 2016

Full Papers

• 
  Václav Bazgier, Karel Berka, Michal Otyepka, Pavel Banás:
  Exponential repulsion improves structural predictability of molecular docking. 2485-2494
• 
  Arghya Chakravorty, Lin Li, Emil Alexov:
  Electrostatic component of binding energy: Interpreting predictions from poisson-boltzmann equation and modeling protocols. 2495-2507
• 
  Jiajun Dong, Julio R. Maza, Yuning Xu, Tianlv Xu, Roya Momen, Steven R. Kirk, Samantha Jenkins:
  A stress tensor and QTAIM perspective on the substituent effects of biphenyl subjected to torsion. 2508-2517
• 
  Roman Lazarski, Asbjörn M. Burow, Lukás Grajciar, Marek Sierka:
  Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients. 2518-2526
• 
  Gennady L. Gutsev, Kalayu G. Belay, Lavrenty G. Gutsev, Bala R. Ramachandran:
  Structure and properties of iron oxide clusters: From Fe₆ to Fe₆O₂₀ and from Fe₇ to Fe₇O₂₄. 2527-2536
• 
  Benjamin P. Pritchard, Edmond Chow:
  Horizontal vectorization of electron repulsion integrals. 2537-2546

Volume 37, Number 29, November 2016

Full Papers

• 
  Steven C. Howell, Xiangyun Qiu, Joseph E. Curtis:
  Monte Carlo simulation algorithm for B-DNA. 2553-2563
• 
  Pierre O. Hubin, Denis Jacquemin, Laurence Leherte, Daniel P. Vercauteren:
  Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reaction. 2564-2572
• 
  Velin Z. Spassov, Lisa Yan:
  A pH-dependent computational approach to the effect of mutations on protein stability. 2573-2587
• 
  Mingxing Hu, Tianlv Xu, Roya Momen, Guo Huan, Steven R. Kirk, Samantha Jenkins, Michael Filatov:
  A QTAIM and stress tensor investigation of the torsion path of a light-driven fluorene molecular rotary motor. 2588-2596
• 
  Michael M. H. Graf, Manuela Maurer, Chris Oostenbrink:
  Free-energy calculations of residue mutations in a tripeptide using various methods to overcome inefficient sampling. 2597-2605

Software News and Updates

• 
  Nicodemo Di Pasquale, Michael Bane, Stuart J. Davie, Paul L. A. Popelier:
  FEREBUS: Highly parallelized engine for kriging training. 2606-2616

Volume 37, Number 30, November 2016

Full Papers

• 
  Michio Katouda, Akira Naruse, Yukihiko Hirano, Takahito Nakajima:
  Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers. 2623-2633
• 
  Hong Liu, You-Liang Zhu, Zhong-Yuan Lu, Florian Müller-Plathe:
  A kinetic chain growth algorithm in coarse-grained simulations. 2634-2646
• 
  Carlos Silva López, Olalla Nieto Faza, Frank De Proft, Antonios Kolocouris:
  Assessing the attractive/repulsive force balance in axial cyclohexane C-H_ax···Y_ax contacts: A combined computational analysis in monosubstituted cyclohexanes. 2647-2658
• 
  Matteo Signorile, Alessandro Damin, Francesca Bonino, Valentina Crocellà, Carlo Lamberti, Silvia Bordiga:
  The role of dispersive forces determining the energetics of adsorption in Ti zeolites. 2659-2666

Software News and Updates

• 
  Patrick V. Holec, Benjamin J. Hackel:
  PyMOL360: Multi-user gamepad control of molecular visualization software. 2667-2669

Volume 37, Number 31, December 2016

Full Papers

• 
  Sergei F. Vyboishchikov:
  Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms. 2677-2686
• 
  Shinji Iida, Tadaaki Mashimo, Takashi Kurosawa, Hironobu Hojo, Hiroya Muta, Yuji Goto, Yoshifumi Fukunishi, Haruki Nakamura, Junichi Higo:
  Variation of free-energy landscape of the p53 C-terminal domain induced by acetylation: Enhanced conformational sampling. 2687-2700
• 
  Hiroaki Nishizawa, Hisashi Okumura:
  Rapid QM/MM approach for biomolecular systems under periodic boundary conditions: Combination of the density-functional tight-binding theory and particle mesh Ewald method. 2701-2711
• 
  Tianlv Xu, James Farrell, Yuning Xu, Roya Momen, Steven R. Kirk, Samantha Jenkins, David J. Wales:
  QTAIM and stress tensor interpretation of the (H₂O)₅ potential energy surface. 2712-2721
• 
  Guo Huan, Alejandro Morales-Bayuelo, Tianlv Xu, Roya Momen, Lingling Wang, Ping Yang, Steven R. Kirk, Samantha Jenkins:
  Distinguishing and quantifying the torquoselectivity in competitive ring-opening reactions using the stress tensor and QTAIM. 2722-2733
• 
  Son Tung Ngo, Huynh Minh Hung, Minh Tho Nguyen:
  Fast and accurate determination of the relative binding affinities of small compounds to HIV-1 protease using non-equilibrium work. 2734-2742

Volume 37, Number 32, December 2016

Full Papers

• 
  Noor Asidah Mohamed, Richard Bradshaw, Jonathan W. Essex:
  Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field. 2749-2758
• 
  Shintaro Maekawa, Krzysztof Moorthi, Yasuteru Shigeta:
  Refractive indices of organo-metallic and -metalloid compounds: A long-range corrected DFT study. 2759-2769
• 
  Nohad Gresh, David Perahia, Benoit de Courcy, Johanna Foret, Celine Roux, Lea El-Khoury, Jean-Philip Piquemal, Laurent Salmon:
  Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown. 2770-2782
• 
  Ignacy Cukrowski, Filip Sagan, Mariusz Pawel Mitoraj:
  On the Stability of Cis- and Trans-2-Butene Isomers. An Insight Based on the FAMSEC, IQA, and ETS-NOCV Schemes. 2783-2798
• 
  Sadegh Salehzadeh, Farahnaz Maleki:
  New equation for calculating total interaction energy in one noncyclic ABC triad and new insights into cooperativity of noncovalent bonds. 2799-2807
• 
  Youhan Lee, Roberta Poloni, Jihan Kim:
  Probing gas adsorption in MOFs using an efficient ab initio widom insertion Monte Carlo method. 2808-2815

Erratum

• 
  Dan Fraenkel:
  Corrigendum: Ion strength limit of computed excess functions based on the linearized poisson-boltzmann equation. 2816