default search action
Google
Google Scholar
Semantic Scholar
Internet Archive Scholar
CiteSeerX
ORCIDBert L. de Groot
Person information
Other persons with a similar name
SPARQL queries 
Refine list
refinements active!
zoomed in on ?? of ?? records
view refined list in
export refined list as
2020 – today
- 2024
[j22]Carter J. Wilson
, Bert L. de Groot, Vytautas Gapsys:
Resolving coupled pH titrations using alchemical free energy calculations. J. Comput. Chem. 45(17): 1444-1455 (2024)- [j21]David F. Hahn, Vytautas Gapsys, Bert L. de Groot, David L. Mobley, Gary Tresadern:
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. J. Chem. Inf. Model. 64(13): 5063-5076 (2024) - 2022
- [j20]Vytautas Gapsys, David F. Hahn, Gary Tresadern, David L. Mobley, Markus Rampp, Bert L. de Groot:
Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug Design. J. Chem. Inf. Model. 62(5): 1172-1177 (2022) - [j19]Carsten Kutzner, Christian Kniep, Austin Cherian, Ludvig Nordstrom, Helmut Grubmüller, Bert L. de Groot, Vytautas Gapsys:
GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design. J. Chem. Inf. Model. 62(7): 1691-1711 (2022) - [i3]Carsten Kutzner, Christian Kniep, Austin Cherian, Ludvig Nordstrom, Helmut Grubmüller, Bert L. de Groot, Vytautas Gapsys:
GROMACS in the cloud: A global supercomputer to speed up alchemical drug design. CoRR abs/2201.06372 (2022) - 2021
- [j18]Yuriy Khalak, Gary Tresadern, Bert L. de Groot, Vytautas Gapsys:
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software. J. Comput. Aided Mol. Des. 35(1): 49-61 (2021) - 2020
- [j17]Andrea Rizzi, Travis Jensen, David R. Slochower, Matteo Aldeghi, Vytautas Gapsys, Dimitris Ntekoumes, Stefano Bosisio, Michail Papadourakis, Niel M. Henriksen, Bert L. de Groot, Zoe Cournia, Alex Dickson, Julien Michel, Michael K. Gilson, Michael R. Shirts, David L. Mobley, John D. Chodera:
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations. J. Comput. Aided Mol. Des. 34(5): 601-633 (2020)
2010 – 2019
- 2019
- [j16]Eddy Elisée, Vytautas Gapsys, Nawel Mele, Ludovic Chaput, Edithe Selwa, Bert L. de Groot, Bogdan I. Iorga:
Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset. J. Comput. Aided Mol. Des. 33(12): 1031-1043 (2019) - [j15]Carsten Kutzner, Szilárd Páll, Martin Fechner, Ansgar Esztermann, Bert L. de Groot, Helmut Grubmüller:
More bang for your buck: Improved use of GPU nodes for GROMACS 2018. J. Comput. Chem. 40(27): 2418-2431 (2019) - [i2]Carsten Kutzner, Szilárd Páll, Martin Fechner, Ansgar Esztermann, Bert L. de Groot, Helmut Grubmüller:
More Bang for Your Buck: Improved use of GPU Nodes for GROMACS 2018. CoRR abs/1903.05918 (2019) - 2017
- [j14]Vytautas Gapsys, Bert L. de Groot:
pmx Webserver: A User Friendly Interface for Alchemistry. J. Chem. Inf. Model. 57(2): 109-114 (2017) - 2015
- [j13]Vytautas Gapsys, Servaas Michielssens, Daniel Seeliger, Bert L. de Groot:
pmx: Automated protein structure and topology generation for alchemical perturbations. J. Comput. Chem. 36(5): 348-354 (2015) - [j12]Carsten Kutzner, Szilárd Páll, Martin Fechner, Ansgar Esztermann, Bert L. de Groot, Helmut Grubmüller:
Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. J. Comput. Chem. 36(26): 1990-2008 (2015) - [i1]Carsten Kutzner, Szilárd Páll, Martin Fechner, Ansgar Esztermann, Bert L. de Groot, Helmut Grubmüller:
Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. CoRR abs/1507.00898 (2015) - 2013
- [j11]Vytautas Gapsys, Bert L. de Groot, Rodolfo Briones:
Computational analysis of local membrane properties. J. Comput. Aided Mol. Des. 27(10): 845-858 (2013) - [j10]Tobias Linder, Bert L. de Groot, Anna Stary-Weinzinger:
Probing the Energy Landscape of Activation Gating of the Bacterial Potassium Channel KcsA. PLoS Comput. Biol. 9(5) (2013) - [j9]Martin D. Vesper, Bert L. de Groot:
Collective Dynamics Underlying Allosteric Transitions in Hemoglobin. PLoS Comput. Biol. 9(9) (2013) - 2012
- [j8]Jan H. Peters, Bert L. de Groot:
Ubiquitin Dynamics in Complexes Reveal Molecular Recognition Mechanisms Beyond Induced Fit and Conformational Selection. PLoS Comput. Biol. 8(10) (2012) - 2010
- [j7]Daniel Seeliger, Bert L. de Groot:
Ligand docking and binding site analysis with PyMOL and Autodock/Vina. J. Comput. Aided Mol. Des. 24(5): 417-422 (2010) - [j6]Daniel Seeliger, Bert L. de Groot:
Conformational Transitions upon Ligand Binding: Holo-Structure Prediction from Apo Conformations. PLoS Comput. Biol. 6(1) (2010) - [j5]Jochen S. Hub, Marcus B. Kubitzki, Bert L. de Groot:
Spontaneous Quaternary and Tertiary T-R Transitions of Human Hemoglobin in Molecular Dynamics Simulation. PLoS Comput. Biol. 6(5) (2010)
2000 – 2009
- 2009
- [j4]Daniel Seeliger, Bert L. de Groot:
tCONCOORD-GUI: Visually supported conformational sampling of bioactive molecules. J. Comput. Chem. 30(7): 1160-1166 (2009) - [j3]Jochen S. Hub, Bert L. de Groot:
Detection of Functional Modes in Protein Dynamics. PLoS Comput. Biol. 5(8) (2009) - 2007
- [j2]Carsten Kutzner, David van der Spoel, Martin Fechner, Erik Lindahl, Udo W. Schmitt, Bert L. de Groot, Helmut Grubmüller:
Speeding up parallel GROMACS on high-latency networks. J. Comput. Chem. 28(12): 2075-2084 (2007) - 2006
- [c1]Carsten Kutzner, David van der Spoel, Martin Fechner, Erik Lindahl, Udo W. Schmitt, Bert L. de Groot, Helmut Grubmüller:
Improved GROMACS Scaling on Ethernet Switched Clusters. PVM/MPI 2006: 404-405
1990 – 1999
- 1997
- [j1]Daan M. F. van Aalten, Bert L. de Groot, John B. C. Findlay, Herman J. C. Berendsen, Andrea Amadei:
A comparison of techniques for calculating protein essential dynamics. J. Comput. Chem. 18(2): 169-181 (1997)
Coauthor Index
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.
Unpaywalled article links
Add open access links from 
to the list of external document links (if available).
Privacy notice: By enabling the option above, your browser will contact the API of unpaywall.org to load hyperlinks to open access articles. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Unpaywall privacy policy.
Archived links via Wayback Machine
For web page which are no longer available, try to retrieve content from the 
of the Internet Archive (if available).
Privacy notice: By enabling the option above, your browser will contact the API of archive.org to check for archived content of web pages that are no longer available. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Internet Archive privacy policy.
Reference lists
Add a list of references from 
, 
, and 
to record detail pages.
load references from crossref.org and opencitations.net
Privacy notice: By enabling the option above, your browser will contact the APIs of crossref.org, opencitations.net, and semanticscholar.org to load article reference information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Crossref privacy policy and the OpenCitations privacy policy, as well as the AI2 Privacy Policy covering Semantic Scholar.
Citation data
Add a list of citing articles from and to record detail pages.
load citations from opencitations.net
Privacy notice: By enabling the option above, your browser will contact the API of opencitations.net and semanticscholar.org to load citation information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the OpenCitations privacy policy as well as the AI2 Privacy Policy covering Semantic Scholar.
OpenAlex data
Load additional information about publications from 
.
Privacy notice: By enabling the option above, your browser will contact the API of openalex.org to load additional information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the information given by OpenAlex.
last updated on 2024-08-23 18:32 CEST by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint
dblp was originally created in 1993 at:
since 2018, dblp has been operated and maintained by:
the dblp computer science bibliography is funded and supported by:
