乐胖代购免代理版

{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,4,1]],"date-time":"2025-04-01T00:04:59Z","timestamp":1743465899051,"version":"3.37.3"},"reference-count":228,"publisher":"American Chemical Society (ACS)","issue":"12","license":[{"start":{"date-parts":[[2017,12,15]],"date-time":"2017-12-15T00:00:00Z","timestamp":1513296000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/pubs.acs.org\/page\/policy\/authorchoice_termsofuse.html"}],"funder":[{"DOI":"10.13039\/100010666","name":"H2020 Research Infrastructures","doi-asserted-by":"publisher","award":["675121"],"id":[{"id":"10.13039\/100010666","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2017,12,26]]},"DOI":"10.1021\/acs.jcim.7b00564","type":"journal-article","created":{"date-parts":[[2017,12,15]],"date-time":"2017-12-15T13:01:35Z","timestamp":1513342895000},"page":"2911-2937","source":"Crossref","is-referenced-by-count":564,"title":["Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations"],"prefix":"10.1021","volume":"57","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9287-364X","authenticated-orcid":true,"given":"Zoe","family":"Cournia","sequence":"first","affiliation":[{"name":"Biomedical Research Foundation, Academy of Athens, 4 Soranou Ephessiou, 11527 Athens, Greece"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0804-8127","authenticated-orcid":true,"given":"Bryce","family":"Allen","sequence":"additional","affiliation":[{"name":"Silicon Therapeutics, 300 A Street, Boston, Massachusetts 02210, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9079-1376","authenticated-orcid":true,"given":"Woody","family":"Sherman","sequence":"additional","affiliation":[{"name":"Silicon Therapeutics, 300 A Street, Boston, Massachusetts 02210, United States"}]}],"member":"316","published-online":{"date-parts":[[2017,12,15]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/ct200909j"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/ct9000685"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/ct400314y"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/ct300857j"},{"key":"ref5\/cit5","unstructured":"Bergdorf, M.; Baxter, S.; Rendleman, C. A.; Shaw, D. E.Desmond\/GPU Performance as of November 2016.https:\/\/www.deshawresearch.com\/publications\/Desmond-GPU%20Performance%20as%20of%20November%202016.pdf(accessed Dec. 1, 2017)."},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00864"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22711"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21367"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00368"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-013-9678-y"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-016-9998-9"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1005659"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1007\/s008940100045"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/0010-4655(95)00042-E"},{"key":"ref16\/cit16","unstructured":"Case, D. A.; Babin, V.; Berryman, J. T.; Betz, R. M.; Cai, Q.; Cerutti, D. S.; Cheatham, T. E.; Darden, T. A.; Duke, R. E.; Gohlke, H.; Goetz, A. W.; Gusarov, S.; Homeyer, N.; Janowski, P.; Kaus, J.; Kolossv\u00e1ry, I.; Kovalenko, A.; Lee, T. S.; LeGrand, S.; Luchko, T.; Luo, R.; Madej, B.; Merz, K. M.; Paesani, F.; Roe, D. R.; Roitberg, A.; Sagui, C.; Salomon-Ferrer, R.; Seabra, G.; Simmerling, C. L.; Smith, W.; Swails, J.; Walker; Wang, J.; Wolf, R. M.; Wu, X.; Kollman, P. A.Amber 14; 2014."},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21287"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20289"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20267"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1126\/science.1096361"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.5b01684"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/ci4004199"},{"key":"ref23\/cit23","unstructured":"Christ, C. D.Binding Affinity Prediction from Molecular Simulations: A New Standard Method in Structure-Based Drug Design?https:\/\/f1000research.com\/slides\/5-1761(accessed September 10, 2017) ."},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201500333"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/ml500463t"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2016.12.007"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/ja512751q"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00538"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/ct300911a"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201200104"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(19961115)17:14<1587::AID-JCC1>3.0.CO;2-H"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0409005102"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2007.06.002"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1517\/17460441.2015.1032936"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1303186110"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1016\/j.chempr.2016.12.005"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(97)78756-3"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1063\/1.449208"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/ja00197a022"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/0097-8485(84)85020-2"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1063\/1.1749657"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1063\/1.1740604"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(76)90078-4"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1063\/1.2978177"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.91.140601"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevE.61.2361"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1063\/1.3421559"},{"key":"ref48\/cit48","first-page":"41","volume-title":"Annu. Rep. Comput. Chem.","volume":"3","author":"Shirts M. R.","year":"2007"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/cr00023a004"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/ar00161a004"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/ar00176a002"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1080\/00268979200101321"},{"volume-title":"Drug Design. Structure- and Ligand-Based Approaches","year":"2006","author":"Shirts M. R.","key":"ref53\/cit53"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.2174\/1385272023373491"},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"217","DOI":"10.1002\/9780470125939.ch4","volume-title":"Rev. Comput. Chem.","author":"Reddy M. R.","year":"2000"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/ar010030m"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1016\/S0065-3233(03)66004-3"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.2174\/092986710790514453"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/ct100102q"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2009.02.010"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.2174\/092986706779026165"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1002\/jmr.980"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21450"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b00681"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.2174\/1568026617666170414142131"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biophys-070816-033654"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/ar800236t"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1021\/ct500161f"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.6b00511"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1021\/jm070838y"},{"key":"ref71\/cit71","unstructured":"Case, D. A.; Cerutti, D. S.; Cheatham, T. E., III; Darden, T. A.; Duke, R. E.; Giese, T. J.; Gohlke, H.; Goetz, A. W.; Greene, D.; Homeyer, N.; Izadi, S.; Kovalenko, A.; Lee, T. S.; LeGrand, S.; Li, P.; Lin, C.; Liu, J.; Luchko, T.; Luo, R.; Mermelstein, D.; Merz, K. M.; Monard, G.; Nguyen, H.; Omelyan, I.; Onufriev, A.; Pan, F.; Qi, R.; Roe, D. R.; Roitberg, A.; Sagui, C.; Simmerling, C. L.; Botello-Smith, W. M.; Swails, J.; Walker, R. C.; Wang, J.; Wolf, R. M.; Wu, X.; Xiao, L.; York, D. M.; Kollman, P. A.AMBER; 2017."},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00362"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1021\/ci4001458"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00475"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201300156"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200900481"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.6b00086"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1021\/ct100504h"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1021\/jm0503594"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1021\/jp056020a"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1007\/BF00124323"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00641"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1063\/1.1784436"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1021\/ci050268f"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1021\/jp971083h"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1021\/ci200150p"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1996.0746"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24417"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1021\/jm00145a002"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1021\/jp9047456"},{"volume-title":"SZMAP 1.0.0","year":"2011","key":"ref91\/cit91"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.1032"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0032036"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1021\/ja0771033"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0610202104"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-003-0129-x"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00419"},{"key":"ref98\/cit98","doi-asserted-by":"publisher","DOI":"10.1021\/ct100701w"},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1021\/ct900587b"},{"key":"ref100\/cit100","doi-asserted-by":"publisher","DOI":"10.1021\/ct300203w"},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10349"},{"key":"ref102\/cit102","doi-asserted-by":"publisher","DOI":"10.1021\/jp003919d"},{"key":"ref103\/cit103","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2016.06.034"},{"key":"ref104\/cit104","doi-asserted-by":"publisher","DOI":"10.1063\/1.481505"},{"key":"ref105\/cit105","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199710)18:13<1632::AID-JCC5>3.0.CO;2-S"},{"key":"ref106\/cit106","doi-asserted-by":"publisher","DOI":"10.1021\/ct300180w"},{"key":"ref107\/cit107","doi-asserted-by":"publisher","DOI":"10.1021\/ar5002186"},{"key":"ref108\/cit108","doi-asserted-by":"publisher","DOI":"10.1021\/ar500103g"},{"key":"ref109\/cit109","doi-asserted-by":"publisher","DOI":"10.1137\/110853170"},{"key":"ref110\/cit110","doi-asserted-by":"publisher","DOI":"10.1098\/rsta.2015.0032"},{"key":"ref111\/cit111","doi-asserted-by":"publisher","DOI":"10.1021\/jp910674d"},{"key":"ref112\/cit112","doi-asserted-by":"publisher","DOI":"10.1021\/ct4003702"},{"key":"ref113\/cit113","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5b00505"},{"key":"ref114\/cit114","doi-asserted-by":"publisher","DOI":"10.1038\/nmeth.4067"},{"key":"ref115\/cit115","doi-asserted-by":"publisher","DOI":"10.1021\/ct600180x"},{"key":"ref116\/cit116","doi-asserted-by":"publisher","DOI":"10.1021\/ct2008389"},{"key":"ref117\/cit117","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21836"},{"key":"ref118\/cit118","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23242"},{"key":"ref119\/cit119","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5b00560"},{"key":"ref120\/cit120","doi-asserted-by":"publisher","DOI":"10.1126\/science.1208351"},{"key":"ref121\/cit121","doi-asserted-by":"publisher","DOI":"10.1126\/science.1187409"},{"key":"ref122\/cit122","doi-asserted-by":"publisher","DOI":"10.1021\/ja202726y"},{"key":"ref123\/cit123","doi-asserted-by":"publisher","DOI":"10.1038\/nature06407"},{"key":"ref124\/cit124","doi-asserted-by":"publisher","DOI":"10.1038\/nature06522"},{"key":"ref125\/cit125","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2016.07.039"},{"key":"ref126\/cit126","doi-asserted-by":"publisher","DOI":"10.1038\/nature08231"},{"key":"ref127\/cit127","doi-asserted-by":"publisher","DOI":"10.1021\/ct300899n"},{"key":"ref128\/cit128","doi-asserted-by":"publisher","DOI":"10.1039\/c2sm25160d"},{"key":"ref129\/cit129","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-2836(03)00471-6"},{"key":"ref130\/cit130","doi-asserted-by":"publisher","DOI":"10.1110\/ps.041153605"},{"key":"ref131\/cit131","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-0134(20000515)39:3<261::AID-PROT90>3.0.CO;2-4"},{"key":"ref132\/cit132","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23119"},{"key":"ref133\/cit133","doi-asserted-by":"publisher","DOI":"10.1021\/ml500262u"},{"key":"ref134\/cit134","doi-asserted-by":"publisher","DOI":"10.1021\/ct1001768"},{"key":"ref135\/cit135","doi-asserted-by":"publisher","DOI":"10.1021\/jp204407d"},{"key":"ref136\/cit136","doi-asserted-by":"publisher","DOI":"10.1021\/jm030331x"},{"key":"ref137\/cit137","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-017-0075-9"},{"key":"ref138\/cit138","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-015-9840-9"},{"key":"ref139\/cit139","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00079"},{"key":"ref140\/cit140","doi-asserted-by":"publisher","DOI":"10.1021\/jp102971x"},{"key":"ref141\/cit141","doi-asserted-by":"publisher","DOI":"10.1002\/prot.340190303"},{"key":"ref142\/cit142","doi-asserted-by":"publisher","DOI":"10.1021\/jm9006966"},{"key":"ref143\/cit143","doi-asserted-by":"publisher","DOI":"10.1021\/ci900407c"},{"key":"ref144\/cit144","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21214"},{"key":"ref145\/cit145","doi-asserted-by":"publisher","DOI":"10.1021\/ci400729j"},{"key":"ref146\/cit146","doi-asserted-by":"publisher","DOI":"10.1021\/ci2005934"},{"key":"ref147\/cit147","doi-asserted-by":"publisher","DOI":"10.1021\/ct1004017"},{"key":"ref148\/cit148","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9584-8"},{"key":"ref149\/cit149","doi-asserted-by":"publisher","DOI":"10.1021\/jm030331x"},{"key":"ref150\/cit150","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00214"},{"key":"ref151\/cit151","doi-asserted-by":"publisher","DOI":"10.1021\/jm0505720"},{"key":"ref152\/cit152","doi-asserted-by":"publisher","DOI":"10.1063\/1.2221683"},{"key":"ref153\/cit153","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-009-9303-2"},{"key":"ref154\/cit154","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20139"},{"key":"ref155\/cit155","doi-asserted-by":"publisher","DOI":"10.1529\/biophysj.105.061341"},{"key":"ref156\/cit156","doi-asserted-by":"publisher","DOI":"10.1021\/jp805529z"},{"key":"ref157\/cit157","doi-asserted-by":"publisher","DOI":"10.1063\/1.2172593"},{"key":"ref158\/cit158","doi-asserted-by":"publisher","DOI":"10.1063\/1.2201698"},{"key":"ref159\/cit159","doi-asserted-by":"publisher","DOI":"10.1021\/jp951011v"},{"key":"ref160\/cit160","doi-asserted-by":"publisher","DOI":"10.1021\/ja035272r"},{"key":"ref161\/cit161","doi-asserted-by":"publisher","DOI":"10.1063\/1.4826261"},{"key":"ref162\/cit162","doi-asserted-by":"publisher","DOI":"10.1021\/ct500195p"},{"key":"ref163\/cit163","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00057"},{"key":"ref164\/cit164","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00991"},{"key":"ref165\/cit165","doi-asserted-by":"publisher","DOI":"10.1021\/ct300088r"},{"key":"ref166\/cit166","doi-asserted-by":"publisher","DOI":"10.1021\/jp9605212"},{"key":"ref167\/cit167","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10304"},{"key":"ref168\/cit168","doi-asserted-by":"publisher","DOI":"10.1038\/nrd3410"},{"key":"ref169\/cit169","doi-asserted-by":"publisher","DOI":"10.1021\/ja906058w"},{"key":"ref170\/cit170","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21761"},{"key":"ref171\/cit171","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00220"},{"key":"ref172\/cit172","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2016.11.021"},{"key":"ref173\/cit173","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1007\/978-3-319-33480-6_6","volume-title":"Multiscale Materials Modeling for Nanomechanics","author":"Tiwary P.","year":"2016"},{"key":"ref174\/cit174","doi-asserted-by":"publisher","DOI":"10.1021\/jp4125099"},{"key":"ref175\/cit175","doi-asserted-by":"publisher","DOI":"10.1021\/ar500356n"},{"key":"ref176\/cit176","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbagen.2014.10.019"},{"key":"ref177\/cit177","volume-title":"Recent Progress in Free Energy Methods","volume":"3","author":"Saladino G.","year":"2017"},{"key":"ref178\/cit178","doi-asserted-by":"crossref","unstructured":"Chipot, C.; Pohorille, A.Free Energy Calculations: Theory and Applications in Chemistry and Biology;Springer:New York, 2007; p518.","DOI":"10.1007\/978-3-540-38448-9"},{"key":"ref179\/cit179","doi-asserted-by":"publisher","DOI":"10.1021\/jp102971x"},{"key":"ref180\/cit180","doi-asserted-by":"publisher","DOI":"10.1021\/ct300242f"},{"volume-title":"Schrodiner Release 2017-2: Maestro","year":"2017","key":"ref181\/cit181"},{"key":"ref182\/cit182","doi-asserted-by":"publisher","DOI":"10.1016\/0006-2952(73)90196-2"},{"key":"ref183\/cit183","doi-asserted-by":"publisher","DOI":"10.1021\/ed080p214"},{"key":"ref184\/cit184","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2016.04.074"},{"key":"ref185\/cit185","doi-asserted-by":"publisher","DOI":"10.1016\/0885-4505(88)90120-X"},{"key":"ref186\/cit186","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2011.01.011"},{"key":"ref187\/cit187","doi-asserted-by":"publisher","DOI":"10.1038\/nrd.2016.123"},{"key":"ref188\/cit188","doi-asserted-by":"publisher","DOI":"10.1021\/ct300180w"},{"key":"ref189\/cit189","doi-asserted-by":"publisher","DOI":"10.1021\/ja00273a048"},{"key":"ref190\/cit190","doi-asserted-by":"publisher","DOI":"10.1002\/anie.199714661"},{"key":"ref191\/cit191","doi-asserted-by":"publisher","DOI":"10.1021\/jp971990m"},{"key":"ref192\/cit192","doi-asserted-by":"publisher","DOI":"10.1021\/ja001018c"},{"key":"ref193\/cit193","doi-asserted-by":"publisher","DOI":"10.1016\/S0960-894X(00)00522-9"},{"key":"ref194\/cit194","doi-asserted-by":"publisher","DOI":"10.1021\/ja055438j"},{"key":"ref195\/cit195","doi-asserted-by":"publisher","DOI":"10.1021\/ja003113r"},{"key":"ref196\/cit196","doi-asserted-by":"publisher","DOI":"10.1016\/S0960-894X(01)00510-8"},{"key":"ref197\/cit197","doi-asserted-by":"publisher","DOI":"10.1021\/ja034308c"},{"key":"ref198\/cit198","doi-asserted-by":"publisher","DOI":"10.1021\/jm0303507"},{"key":"ref199\/cit199","doi-asserted-by":"publisher","DOI":"10.1021\/jm3003697"},{"volume-title":"AMBER","year":"2010","author":"Case D. A.","key":"ref200\/cit200"},{"key":"ref201\/cit201","doi-asserted-by":"publisher","DOI":"10.1021\/jm061021s"},{"key":"ref202\/cit202","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-010-9363-3"},{"key":"ref203\/cit203","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.1031"},{"key":"ref204\/cit204","doi-asserted-by":"publisher","DOI":"10.1002\/prot.10483"},{"key":"ref205\/cit205","doi-asserted-by":"publisher","DOI":"10.1021\/jp066831u"},{"key":"ref206\/cit206","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.142430099"},{"key":"ref207\/cit207","doi-asserted-by":"publisher","DOI":"10.1085\/jgp.201010577"},{"key":"ref208\/cit208","doi-asserted-by":"publisher","DOI":"10.1085\/jgp.200609633"},{"key":"ref209\/cit209","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2008.01.015"},{"key":"ref210\/cit210","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbabio.2010.04.014"},{"key":"ref211\/cit211","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1115796109"},{"key":"ref212\/cit212","doi-asserted-by":"publisher","DOI":"10.1021\/ja504146x"},{"key":"ref213\/cit213","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b01141"},{"key":"ref214\/cit214","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2005.10.038"},{"key":"ref215\/cit215","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2005.10.037"},{"key":"ref216\/cit216","doi-asserted-by":"publisher","DOI":"10.1021\/ja066472g"},{"key":"ref217\/cit217","doi-asserted-by":"publisher","DOI":"10.1021\/jm070683u"},{"key":"ref218\/cit218","doi-asserted-by":"publisher","DOI":"10.1021\/ja2058583"},{"key":"ref219\/cit219","doi-asserted-by":"publisher","DOI":"10.1021\/jm201134m"},{"key":"ref220\/cit220","doi-asserted-by":"publisher","DOI":"10.1021\/ja408917n"},{"key":"ref221\/cit221","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2016.10.007"},{"key":"ref222\/cit222","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-016-9946-8"},{"key":"ref223\/cit223","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-014-9723-5"},{"key":"ref224\/cit224","doi-asserted-by":"publisher","DOI":"10.1063\/1.2842080"},{"key":"ref225\/cit225","doi-asserted-by":"publisher","DOI":"10.1002\/prot.24499"},{"key":"ref226\/cit226","doi-asserted-by":"publisher","DOI":"10.1039\/C5CP00288E"},{"key":"ref227\/cit227","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1012758108"},{"key":"ref228\/cit228","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201510054"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.7b00564","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.7b00564","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,29]],"date-time":"2023-08-29T23:22:07Z","timestamp":1693351327000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.7b00564"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,12,15]]},"references-count":228,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2017,12,26]]}},"alternative-id":["10.1021\/acs.jcim.7b00564"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.7b00564","relation":{"has-review":[{"id-type":"doi","id":"10.3410\/f.732305123.793540572","asserted-by":"object"},{"id-type":"doi","id":"10.3410\/f.732305123.793540658","asserted-by":"object"},{"id-type":"doi","id":"10.3410\/f.732305123.793548864","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2017,12,15]]}}}