{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T19:52:31Z","timestamp":1760385151686},"reference-count":79,"publisher":"Springer Science and Business Media LLC","issue":"8","license":[{"start":{"date-parts":[[2011,6,24]],"date-time":"2011-06-24T00:00:00Z","timestamp":1308873600000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2011,8]]},"DOI":"10.1007\/s10822-011-9448-7","type":"journal-article","created":{"date-parts":[[2011,6,24]],"date-time":"2011-06-24T16:18:30Z","timestamp":1308932310000},"page":"729-742","source":"Crossref","is-referenced-by-count":36,"title":["A QM\/MM study of the binding of RAPTA ligands to cathepsin B"],"prefix":"10.1007","volume":"25","author":[{"given":"Antonella","family":"Ciancetta","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Samuel","family":"Genheden","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ulf","family":"Ryde","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2011,6,24]]},"reference":[{"key":"9448_CR1","doi-asserted-by":"crossref","first-page":"391","DOI":"10.1039\/B707077M","volume":"38","author":"CG Hartinger","year":"2009","unstructured":"Hartinger CG, Dyson PJ (2009) Chem Soc Rev 38:391\u2013401","journal-title":"Chem Soc Rev"},{"key":"9448_CR2","doi-asserted-by":"crossref","first-page":"550","DOI":"10.1002\/med.20168","volume":"30","author":"S Nobili","year":"2010","unstructured":"Nobili S, Mini E, Landini I, Gabbiani C, Casini A, Messori L (2010) Med Res Rev 30:550\u2013580","journal-title":"Med Res Rev"},{"key":"9448_CR3","doi-asserted-by":"crossref","first-page":"7588","DOI":"10.1039\/b905798f","volume":"37","author":"T Gianferrara","year":"2009","unstructured":"Gianferrara T, Bratsos I, Alessio E (2009) Dalton Trans 37:7588\u20137598","journal-title":"Dalton Trans"},{"key":"9448_CR4","doi-asserted-by":"crossref","first-page":"2511","DOI":"10.1021\/cr9804238","volume":"99","author":"MJ Clarke","year":"1999","unstructured":"Clarke MJ, Zhu F, Frasca DR (1999) Chem Rev 99:2511\u20132534","journal-title":"Chem Rev"},{"key":"9448_CR5","doi-asserted-by":"crossref","first-page":"891","DOI":"10.1016\/j.jinorgbio.2006.02.013","volume":"100","author":"CG Hartinger","year":"2006","unstructured":"Hartinger CG, Zorbas\u2013Seifried S, Jakupec MA, Kynast B, Zorbas H, Keppler BK (2006) J Inorg Biochem 100:891\u2013904","journal-title":"J Inorg Biochem"},{"key":"9448_CR6","doi-asserted-by":"crossref","first-page":"1609","DOI":"10.1002\/cbdv.200890148","volume":"5","author":"M Groessl","year":"2008","unstructured":"Groessl M, Hartinger CG, Polec-Pawlak K, Jarosz M, Dyson PJ, Keppler BK (2008) Chem Biodivers 5:1609\u20131614","journal-title":"Chem Biodivers"},{"key":"9448_CR7","doi-asserted-by":"crossref","first-page":"60","DOI":"10.1002\/(SICI)1097-0215(19960927)68:1<60::AID-IJC12>3.0.CO;2-A","volume":"68","author":"G Sava","year":"1996","unstructured":"Sava G, Capozzi I, Bergamo A, Gagliardi R, Cocchietto M, Masiero L, Onisto M, Alessio E, Mestroni G, Garbisa S (1996) Intern J Cancer 68:60\u201366","journal-title":"Intern J Cancer"},{"key":"9448_CR8","doi-asserted-by":"crossref","first-page":"3717","DOI":"10.1158\/1078-0432.CCR-03-0746","volume":"10","author":"JM Rademaker-Lakhai","year":"2004","unstructured":"Rademaker-Lakhai JM, Van den Bongard D, Pluim D, Beijnen JH, Schellens JHM (2004) Clin Cancer Res 10:3717\u20133727","journal-title":"Clin Cancer Res"},{"key":"9448_CR9","doi-asserted-by":"crossref","first-page":"427","DOI":"10.1016\/S0959-8049(01)00389-6","volume":"38","author":"G Sava","year":"2002","unstructured":"Sava G, Bergamo A, Zorzet S, Gava B, Casarsa C, Cocchietto M, Furlani A, Scarcia V, Serli B, Iengo E, Alessio E, Mestroni G (2002) Eur J Cancer 38:427\u2013435","journal-title":"Eur J Cancer"},{"key":"9448_CR10","doi-asserted-by":"crossref","first-page":"1796","DOI":"10.1039\/b511792e","volume":"14","author":"P Schluga","year":"2006","unstructured":"Schluga P, Hartinger CG, Egger A, Reisner E, Galanski M, Jakupec MA, Keppler BK (2006) Dalton Trans 14:1796\u20131802","journal-title":"Dalton Trans"},{"key":"9448_CR11","doi-asserted-by":"crossref","first-page":"809","DOI":"10.1007\/s00775-007-0234-x","volume":"12","author":"M Brindell","year":"2007","unstructured":"Brindell M, Piotrowska D, Shoukry AA, Stochel G, Eldik R (2007) J Biol Inorg Chem 12:809\u2013818","journal-title":"J Biol Inorg Chem"},{"issue":"9","key":"9448_CR12","doi-asserted-by":"crossref","first-page":"2511","DOI":"10.1021\/cr9804238","volume":"99","author":"MJ Clarke","year":"1999","unstructured":"Clarke MJ, Zhu F, Frasca DR (1999) Chem Rev 99(9):2511\u20132534","journal-title":"Chem Rev"},{"key":"9448_CR13","doi-asserted-by":"crossref","first-page":"1929","DOI":"10.1039\/b601840h","volume":"16","author":"PJ Dyson","year":"2006","unstructured":"Dyson PJ, Sava G (2006) Dalton Trans 16:1929\u20131933","journal-title":"Dalton Trans"},{"key":"9448_CR14","doi-asserted-by":"crossref","first-page":"4764","DOI":"10.1039\/b508531b","volume":"38","author":"YK Yan","year":"2005","unstructured":"Yan YK, Melchart M, Habtemariam A, Sadler PJ (2005) Chem Commun 38:4764\u20134776","journal-title":"Chem Commun"},{"key":"9448_CR15","doi-asserted-by":"crossref","first-page":"955","DOI":"10.1016\/j.ccr.2004.03.010","volume":"248","author":"AD Phillips","year":"2004","unstructured":"Phillips AD, Gonsalvi L, Romerosa A, Vizza F, Peruzzini M (2004) Coord Chem Rev 248:955\u2013993","journal-title":"Coord Chem Rev"},{"key":"9448_CR16","doi-asserted-by":"crossref","first-page":"555","DOI":"10.1016\/j.ccr.2009.08.006","volume":"254","author":"J Bravo","year":"2010","unstructured":"Bravo J, Bola\u00f1o S, Gonsalvi L, Peruzzini M (2010) Coord Chem Rev 254:555\u2013607","journal-title":"Coord Chem Rev"},{"key":"9448_CR17","doi-asserted-by":"crossref","first-page":"1396","DOI":"10.1039\/b104021a","volume":"15","author":"CS Allardyce","year":"2001","unstructured":"Allardyce CS, Dyson PJ, Ellis DJ, Heath SL (2001) Chem Commun 15:1396\u20131397","journal-title":"Chem Commun"},{"key":"9448_CR18","doi-asserted-by":"crossref","first-page":"4161","DOI":"10.1021\/jm050015d","volume":"48","author":"C Scolaro","year":"2005","unstructured":"Scolaro C, Bergamo A, Brescacin L, Delno R, Cocchietto M, Laurenczy G, Geldbach TJ, Sava G, Dyson PJ (2005) J Med Chem 48:4161\u20134171","journal-title":"J Med Chem"},{"key":"9448_CR19","first-page":"1281","volume":"33","author":"A Bergamo","year":"2008","unstructured":"Bergamo A, Masi A, Dyson PJ, Sava G (2008) Intern J Oncol 33:1281\u20131289","journal-title":"Intern J Oncol"},{"key":"9448_CR20","doi-asserted-by":"crossref","first-page":"761","DOI":"10.1007\/s00775-009-0489-5","volume":"14","author":"A Casini","year":"2009","unstructured":"Casini A, Gabbiani C, Michelucci E, Pieraccini G, Moneti G, Dyson PJ, Messori L (2009) J Biol Inorg Chem 14:761\u2013770","journal-title":"J Biol Inorg Chem"},{"key":"9448_CR21","doi-asserted-by":"crossref","first-page":"434","DOI":"10.1039\/b909185h","volume":"1","author":"A Casini","year":"2009","unstructured":"Casini A, Karotki A, Gabbiani C, Rugi F, Vasak M, Messori L, Dyson PJ (2009) Metallomics 1:434\u2013441","journal-title":"Metallomics"},{"key":"9448_CR22","doi-asserted-by":"crossref","first-page":"3665","DOI":"10.1038\/sj.onc.1204480","volume":"20","author":"S Mohanam","year":"2001","unstructured":"Mohanam S, Jasti SL, Kondraganti SR, Chandrasekar N, Lakka SS, Kin Y, Fuller GN, Yung AWK, Kyritsis AP, Dinh DH, Olivero WC, Gujrati M, Ali\u2013Osman F, Rao JS (2001) Oncogene 20:3665\u20133673","journal-title":"Oncogene"},{"key":"9448_CR23","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1016\/S0009-8981(99)00224-7","volume":"291","author":"JE Koblinski","year":"2000","unstructured":"Koblinski JE, Ahram M, Sloane BF (2000) Clin Chim Acta 291:113\u2013135","journal-title":"Clin Chim Acta"},{"key":"9448_CR24","doi-asserted-by":"crossref","first-page":"6773","DOI":"10.1021\/jm8006678","volume":"51","author":"A Casini","year":"2008","unstructured":"Casini A, Gabbiani C, Sorrentino F, Rigobello MP, Bindoli A, Geldbach TJ, Marrone A, Re N, Hartinger CG, Dyson PJ, Messori L (2008) J Med Chem 51:6773\u20136781","journal-title":"J Med Chem"},{"key":"9448_CR25","doi-asserted-by":"crossref","first-page":"5556","DOI":"10.1039\/c003218b","volume":"39","author":"A Casini","year":"2010","unstructured":"Casini A, Edafe F, Erlandsson M, Gonsalvi L, Ciancetta A, Re N, Ienco A, Messori L, Peruzzini M, Dyson PJ (2010) Dalton Trans 39:5556\u20135563","journal-title":"Dalton Trans"},{"key":"9448_CR26","doi-asserted-by":"crossref","first-page":"1198","DOI":"10.1002\/anie.200802019","volume":"48","author":"H Senn","year":"2009","unstructured":"Senn H, Thiel W (2009) Angew Chem Int Ed 48:1198\u20131229","journal-title":"Angew Chem Int Ed"},{"key":"9448_CR27","doi-asserted-by":"crossref","first-page":"227","DOI":"10.1016\/0022-2836(76)90311-9","volume":"103","author":"A Warshel","year":"1976","unstructured":"Warshel A, Levitt M (1976) J Mol Biol 103:227\u2013249","journal-title":"J Mol Biol"},{"key":"9448_CR28","doi-asserted-by":"crossref","first-page":"551","DOI":"10.1016\/S0166-1280(97)00031-6","volume":"398","author":"A Alex","year":"1997","unstructured":"Alex A, Finn P (1997) J Mol Struct Theochem 398:551\u2013554","journal-title":"J Mol Struct Theochem"},{"key":"9448_CR29","doi-asserted-by":"crossref","first-page":"2469","DOI":"10.1080\/0026897031000092940","volume":"15","author":"F Beierlein","year":"2003","unstructured":"Beierlein F, Lanig H, Sch\u00fcrer G, Horn AHC, Clark T (2003) Mol Phys 15:2469\u20132480","journal-title":"Mol Phys"},{"key":"9448_CR30","doi-asserted-by":"crossref","first-page":"725","DOI":"10.1016\/j.drudis.2007.07.006","volume":"12","author":"K Raha","year":"2007","unstructured":"Raha K, Peters MB, Wang B, Yu N, Wollacott AM, Westerhoff LM, Merz KM (2007) Drug Discov Today 12:725\u2013731","journal-title":"Drug Discov Today"},{"key":"9448_CR31","doi-asserted-by":"crossref","first-page":"46","DOI":"10.2174\/156802610790232297","volume":"10","author":"LC Menikarachchi","year":"2010","unstructured":"Menikarachchi LC, Gasc\u00f3n JA (2010) Curr Top Med Chem 10:46\u201354","journal-title":"Curr Top Med Chem"},{"key":"9448_CR32","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1007\/s12539-010-0083-0","volume":"2","author":"P S\u00f6derhjelm","year":"2010","unstructured":"S\u00f6derhjelm P, Kongsted J, Genheden S, Ryde U (2010) Interdiscip Sci Comput Life Sci 2:21\u201337","journal-title":"Interdiscip Sci Comput Life Sci"},{"key":"9448_CR33","doi-asserted-by":"crossref","first-page":"10474","DOI":"10.1021\/jp044185y","volume":"109","author":"F Gr\u00e4ter","year":"2005","unstructured":"Gr\u00e4ter F, Schwarzl SM, Dejaegere A, Fischer S, Smith JC (2005) J Phys Chem B 109:10474\u201310483","journal-title":"J Phys Chem B"},{"key":"9448_CR34","doi-asserted-by":"crossref","first-page":"026101","DOI":"10.1063\/1.2423029","volume":"126","author":"M Wang","year":"2007","unstructured":"Wang M, Wong CF (2007) J Chem Phys 126:026101 3 pages","journal-title":"J Chem Phys"},{"key":"9448_CR35","doi-asserted-by":"crossref","first-page":"12537","DOI":"10.1021\/jp802648k","volume":"112","author":"M Kaukonen","year":"2008","unstructured":"Kaukonen M, S\u00f6derhjelm P, Heimdal J, Ryde U (2008) J Phys Chem B 112:12537\u201312548","journal-title":"J Phys Chem B"},{"key":"9448_CR36","doi-asserted-by":"crossref","first-page":"963","DOI":"10.1021\/ci8004435","volume":"49","author":"M Retegan","year":"2009","unstructured":"Retegan M, Milet A, Jamet H (2009) J Chem Inf Model 49:963\u2013971","journal-title":"J Chem Inf Model"},{"key":"9448_CR37","doi-asserted-by":"crossref","first-page":"543","DOI":"10.1142\/S0219633610005876","volume":"9","author":"J Shi","year":"2010","unstructured":"Shi J, Lu Z, Zhang Q, Wang M, Wong CF, Liu J (2010) J Theor Comput Chem 9:543\u2013559","journal-title":"J Theor Comput Chem"},{"key":"9448_CR38","doi-asserted-by":"crossref","first-page":"5437","DOI":"10.1021\/jm049050v","volume":"48","author":"A Khandelwal","year":"2005","unstructured":"Khandelwal A, Lukacova V, Comez D, Kroll DM, Raha S, Balaz S (2005) J Med Chem 48:5437\u20135447","journal-title":"J Med Chem"},{"key":"9448_CR39","doi-asserted-by":"crossref","first-page":"326","DOI":"10.1002\/prot.21500","volume":"69","author":"A Khandelwal","year":"2007","unstructured":"Khandelwal A, Balaz S (2007) Proteins 69:326\u2013339","journal-title":"Proteins"},{"key":"9448_CR40","doi-asserted-by":"crossref","first-page":"146401","DOI":"10.1103\/PhysRevLett.91.146401","volume":"91","author":"JM Tao","year":"2003","unstructured":"Tao JM, Perdew JP, Staroverov VN, Scuseria GE (2003) Phys Rev Lett 91:146401 4 pages","journal-title":"Phys Rev Lett"},{"key":"9448_CR41","doi-asserted-by":"crossref","first-page":"346","DOI":"10.1063\/1.469408","volume":"102","author":"O Treutler","year":"1995","unstructured":"Treutler O, Ahlrichs R (1995) J Chem Phys 102:346\u2013354","journal-title":"J Chem Phys"},{"key":"9448_CR42","doi-asserted-by":"crossref","first-page":"2571","DOI":"10.1063\/1.463096","volume":"97","author":"A Sch\u00e4fer","year":"1992","unstructured":"Sch\u00e4fer A, Horn H, Ahlrichs R (1992) J Chem Phys 97:2571\u20132577","journal-title":"J Chem Phys"},{"key":"9448_CR43","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","volume":"7","author":"F Weigend","year":"2005","unstructured":"Weigend F, Ahlrichs R (2005) Phys Chem Chem Phys 7:3297\u20133305","journal-title":"Phys Chem Chem Phys"},{"key":"9448_CR44","doi-asserted-by":"crossref","first-page":"652","DOI":"10.1016\/0009-2614(95)00838-U","volume":"242","author":"K Eichkorn","year":"1995","unstructured":"Eichkorn K, Treutler O, \u00d6hm H, H\u00e4ser M, Ahlrichs R (1995) Chem Phys Lett 242:652\u2013660","journal-title":"Chem Phys Lett"},{"key":"9448_CR45","doi-asserted-by":"crossref","first-page":"119","DOI":"10.1007\/s002140050244","volume":"97","author":"K Eichkorn","year":"1997","unstructured":"Eichkorn K, Weigend F, Treutler O, Ahlrichs R (1997) Theor Chem Acc 97:119\u2013124","journal-title":"Theor Chem Acc"},{"key":"9448_CR46","doi-asserted-by":"crossref","first-page":"799","DOI":"10.1039\/P29930000799","volume":"2","author":"A Klamt","year":"1993","unstructured":"Klamt A, Sch\u00fc\u00fcrmann J (1993) J Chem Soc Perkin Trans 2:799\u2013805","journal-title":"J Chem Soc Perkin Trans"},{"key":"9448_CR47","doi-asserted-by":"crossref","first-page":"2187","DOI":"10.1039\/b000184h","volume":"2","author":"A Sch\u00e4fer","year":"2000","unstructured":"Sch\u00e4fer A, Klamt A, Sattel D, Lohrenz JCW, Eckert F (2000) Phys Chem Chem Phys 2:2187\u20132193","journal-title":"Phys Chem Chem Phys"},{"key":"9448_CR48","doi-asserted-by":"crossref","first-page":"5074","DOI":"10.1021\/jp980017s","volume":"102","author":"A Klamt","year":"1998","unstructured":"Klamt A, Jonas V, Burger T, Lohrenz JCW (1998) J Phys Chem A 102:5074\u20135085","journal-title":"J Phys Chem A"},{"key":"9448_CR49","volume-title":"Introduction to computational chemistry","author":"F Jensen","year":"1999","unstructured":"Jensen F (1999) Introduction to computational chemistry. Wiley, Chichester"},{"key":"9448_CR50","doi-asserted-by":"crossref","first-page":"1372","DOI":"10.1063\/1.464304","volume":"98","author":"AD Becke","year":"1993","unstructured":"Becke AD (1993) J Chem Phys 98:1372\u20131377","journal-title":"J Chem Phys"},{"key":"9448_CR51","doi-asserted-by":"crossref","first-page":"345","DOI":"10.1016\/S0009-2614(97)00207-8","volume":"268","author":"RH Hertwig","year":"1997","unstructured":"Hertwig RH, Koch W (1997) Chem Phys Lett 268:345\u2013351","journal-title":"Chem Phys Lett"},{"key":"9448_CR52","unstructured":"Huber CP, Campbell RL, Hasnain S, Hirama T to be published PDB file 2IPP"},{"key":"9448_CR53","volume-title":"AMBER 10","author":"DA Case","year":"2008","unstructured":"Case DA, Darden TA, Cheatham TE III, Simmerling CL, Wang J, Duke RE, Luo R, Walker RC, Zhang W, Merz KM, Roberts BP, Wang B, Hayik S, Roitberg A, Seabra G, Kolossv\u00e1ry I, Wong KF, Paesani F, Vanicek J, Wu X, Brozell SR, Steinbrecher T, Gohlke H, Yang L, Tan C, Mongan J, Hornak V, Cui G, Mathews DH, Seetin MG, Sagui C, Babin V, Kollman PA (2008) AMBER 10. University of California, San Francisco"},{"key":"9448_CR54","doi-asserted-by":"crossref","first-page":"704","DOI":"10.1002\/prot.20660","volume":"61","author":"H Li","year":"2005","unstructured":"Li H, Robertson AD, Jensen JH (2005) Proteins 61:704\u2013721","journal-title":"Proteins"},{"key":"9448_CR55","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"WL Jorgensen","year":"1983","unstructured":"Jorgensen WL, Chandrasekhar J, Madura J, Impey RW, Klein ML (1983) J Chem Phys 79:926\u2013935","journal-title":"J Chem Phys"},{"key":"9448_CR56","doi-asserted-by":"crossref","first-page":"153","DOI":"10.1007\/BF00402823","volume":"10","author":"U Ryde","year":"1996","unstructured":"Ryde U (1996) J Comput Aided Mol Des 10:153\u2013164","journal-title":"J Comput Aided Mol Des"},{"key":"9448_CR57","doi-asserted-by":"crossref","first-page":"335","DOI":"10.1002\/1097-461X(2001)81:5<335::AID-QUA1003>3.0.CO;2-Q","volume":"81","author":"U Ryde","year":"2001","unstructured":"Ryde U, Olsson MHM (2001) Intern J Quant Chem 81:335\u2013347","journal-title":"Intern J Quant Chem"},{"key":"9448_CR58","doi-asserted-by":"crossref","first-page":"431","DOI":"10.1002\/jcc.540110404","volume":"11","author":"BH Besler","year":"1990","unstructured":"Besler BH, Merz KM Jr, Kollman PA (1990) J Comp Chem 11:431\u2013439","journal-title":"J Comp Chem"},{"key":"9448_CR59","doi-asserted-by":"crossref","first-page":"1720","DOI":"10.1021\/jp9924124","volume":"104","author":"NI Reuter","year":"2000","unstructured":"Reuter NI, Dejaegere A, Maigret B, Karplus M (2000) J Phys Chem A 104:1720\u20131735","journal-title":"J Phys Chem A"},{"key":"9448_CR60","doi-asserted-by":"crossref","first-page":"761","DOI":"10.1021\/ct100530r","volume":"7","author":"L Hu","year":"2011","unstructured":"Hu L, S\u00f6derhjelm P, Ryde U (2011) J Chem Theory Comput 7:761\u2013777","journal-title":"J Chem Theory Comput"},{"key":"9448_CR61","doi-asserted-by":"crossref","first-page":"19357","DOI":"10.1021\/jp962071j","volume":"100","author":"M Svensson","year":"1996","unstructured":"Svensson M, Humbel S, Froese RDJ, Matsubara T, Sieber S, Morokuma K (1996) J Phys Chem 100:19357\u201319363","journal-title":"J Phys Chem"},{"key":"9448_CR62","doi-asserted-by":"crossref","first-page":"5179","DOI":"10.1021\/ja00124a002","volume":"117","author":"WD Cornell","year":"1995","unstructured":"Cornell WD, Cieplak P, Bayly CI, Gould IR, Merz KM Jr, Ferguson DM, Spellmeyer DC, Fox T, Caldwell JW, Kollman PA (1995) J Am Chem Soc 117:5179\u20135197","journal-title":"J Am Chem Soc"},{"key":"9448_CR63","doi-asserted-by":"crossref","first-page":"1049","DOI":"10.1002\/1096-987X(200009)21:12<1049::AID-JCC3>3.0.CO;2-F","volume":"21","author":"J Wang","year":"2000","unstructured":"Wang J, Cieplak P, Kollman PA (2000) J Comput Chem 21:1049\u20131074","journal-title":"J Comput Chem"},{"key":"9448_CR64","doi-asserted-by":"crossref","unstructured":"Hornak V, Abel R, Okur A, Strockbine B, Roitberg A, Simmerling C (2006) Proteins: Struct Funct Bioinform 65:712\u2013725","DOI":"10.1002\/prot.21123"},{"key":"9448_CR65","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","author":"J Wang","year":"2004","unstructured":"Wang J, Wolf RM, Caldwell JW, Kollman PA, Case DA (2004) J Comput Chem 25:1157\u20131174","journal-title":"J Comput Chem"},{"key":"9448_CR66","doi-asserted-by":"crossref","first-page":"1125","DOI":"10.1002\/jcc.540120910","volume":"12","author":"LJ Bartolotti","year":"1991","unstructured":"Bartolotti LJ, Pedersen LG, Charifson PS (1991) J Comput Chem 12:1125\u20131128","journal-title":"J Comput Chem"},{"key":"9448_CR67","doi-asserted-by":"crossref","first-page":"270","DOI":"10.1063\/1.448799","volume":"82","author":"PJ Hay","year":"1985","unstructured":"Hay PJ, Wadt WR (1985) J Chem Phys 82:270\u2013283","journal-title":"J Chem Phys"},{"key":"9448_CR68","doi-asserted-by":"crossref","first-page":"377","DOI":"10.1002\/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P","volume":"19","author":"E Sigfridsson","year":"1998","unstructured":"Sigfridsson E, Ryde U (1998) J Comp Chem 19:377\u2013395","journal-title":"J Comp Chem"},{"key":"9448_CR69","unstructured":"Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin A J, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, Revision C.02, Gaussian, Wallingford"},{"key":"9448_CR70","doi-asserted-by":"crossref","first-page":"10269","DOI":"10.1021\/j100142a004","volume":"97","author":"CI Bayly","year":"1993","unstructured":"Bayly CI, Cieplak P, Cornell WD, Kollman PA (1993) J Phys Chem 97:10269\u201310280","journal-title":"J Phys Chem"},{"key":"9448_CR71","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1016\/0021-9991(77)90098-5","volume":"23","author":"JP Ryckaert","year":"1977","unstructured":"Ryckaert JP, Ciccotti G, Berendsen HJC (1977) J Comput Phys 23:327\u2013341","journal-title":"J Comput Phys"},{"key":"9448_CR72","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","volume":"98","author":"T Darden","year":"1993","unstructured":"Darden T, York D, Pedersen L (1993) J Chem Phys 98:10089\u201310092","journal-title":"J Chem Phys"},{"key":"9448_CR73","doi-asserted-by":"crossref","first-page":"8577","DOI":"10.1063\/1.470117","volume":"103","author":"U Essmann","year":"1995","unstructured":"Essmann U, Perera L, Berkowitz ML, Darden T, Lee H, Pedersen LG (1995) J Chem Phys 103:8577\u20138593","journal-title":"J Chem Phys"},{"key":"9448_CR74","doi-asserted-by":"crossref","first-page":"3684","DOI":"10.1063\/1.448118","volume":"81","author":"HJC Berendsen","year":"1984","unstructured":"Berendsen HJC, Postma JPM, van Gunsteren WF, Di Nola A, Haak JR (1984) J Chem Phys 81:3684\u20133690","journal-title":"J Chem Phys"},{"key":"9448_CR75","doi-asserted-by":"crossref","first-page":"889","DOI":"10.1021\/ar000033j","volume":"33","author":"PA Kollman","year":"2000","unstructured":"Kollman PA, Massova I, Reyes C, Kuhn B, Huo S, Chong L, Lee M, Lee T, Duan Y, Wang W, Donini O, Cieplak P, Srinivasan J, Case DA, Cheatman TE (2000) Acc Chem Res 33:889\u2013897","journal-title":"Acc Chem Res"},{"key":"9448_CR76","doi-asserted-by":"crossref","first-page":"383","DOI":"10.1002\/prot.20033","volume":"55","author":"A Onufriev","year":"2004","unstructured":"Onufriev A, Bashford D, Case DA (2004) Proteins 55:383\u2013394","journal-title":"Proteins"},{"key":"9448_CR77","doi-asserted-by":"crossref","first-page":"548","DOI":"10.1107\/S0021889883010985","volume":"16","author":"ML Connolly","year":"1983","unstructured":"Connolly ML (1983) J Appl Cryst 16:548\u2013558","journal-title":"J Appl Cryst"},{"key":"9448_CR78","doi-asserted-by":"crossref","first-page":"3786","DOI":"10.1021\/jm000241h","volume":"43","author":"B Kuhn","year":"2000","unstructured":"Kuhn B, Kollman PA (2000) J Med Chem 43:3786\u20133791","journal-title":"J Med Chem"},{"key":"9448_CR79","doi-asserted-by":"crossref","first-page":"1743","DOI":"10.1016\/j.jinorgbio.2008.05.004","volume":"102","author":"C Scolaro","year":"2008","unstructured":"Scolaro C, Hartinger CG, Allerdyce CS, Keppler BK, Dyson PJ (2008) J Inorg Biochem 102:1743\u20131748","journal-title":"J Inorg Biochem"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-011-9448-7.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-011-9448-7\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-011-9448-7","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,11,26]],"date-time":"2021-11-26T11:52:05Z","timestamp":1637927525000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-011-9448-7"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2011,6,24]]},"references-count":79,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2011,8]]}},"alternative-id":["9448"],"URL":"https:\/\/doi.org\/10.1007\/s10822-011-9448-7","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2011,6,24]]}}}