Jorgensen W. L., 2004, Science, 303, 1813, 10.1126/science.1096361
Karplus M., 2002, Acc. Chem. Res., 35, 321, 10.1021/ar020082r
Shoichet B. K., 1999, Proteins: Struct., Funct., Genet., 34, 4, 10.1002/(SICI)1097-0134(19990101)34:1<4::AID-PROT2>3.0.CO;2-6
Eisenberg D., 1986, Nature, 319, 199, 10.1038/319199a0
Kirkwood J. G., 1935, J. Chem. Phys., 300, 10.1063/1.1749657
Zwanzig R. W., 1954, J. Chem. Phys., 22, 1420, 10.1063/1.1740409
Still W. C., 1990, J. Am. Chem. Soc., 112, 6127, 10.1021/ja00172a038
Cramer C. J., 1999, Chem. Rev., 99, 2161, 10.1021/cr960149m
Sharp K. A., 1990, Annu. Rev. Biophys. Biophys. Chem., 19, 301, 10.1146/annurev.bb.19.060190.001505
Nina M., 1997, J. Phys. Chem. B, 101, 5239, 10.1021/jp970736r
Roux B., 1999, Biophys. Chem., 78, 1, 10.1016/S0301-4622(98)00226-9
Kollman P., 1993, Chem. Rev., 93, 2395, 10.1021/cr00023a004
Jorgensen W. L., 1989, Acc. Chem. Res., 22, 184, 10.1021/ar00161a004
Jorgensen W. L., 1985, J. Chem. Phys., 83, 3050, 10.1063/1.449208
Mobley D. L., 2007, J. Phys. Chem. B, 111, 2242, 10.1021/jp0667442
Mobley D. L., 2008, J. Phys. Chem. B, 112, 938, 10.1021/jp0764384
Nicholls A., 2008, J. Med. Chem., 51, 769, 10.1021/jm070549+
Shivakumar D., 2009, J. Chem. Theory Comput., 5, 919, 10.1021/ct800445x
Van Der Spoel D., 2005, J. Comput. Chem., 26, 1701, 10.1002/jcc.20291
Wang J., 2004, J. Comput. Chem., 25, 1157, 10.1002/jcc.20035
Momany F. A., 1992, J. Comput. Chem., 13, 888, 10.1002/jcc.540130714
Jakalian A., 2000, J. Comput. Chem., 21, 132, 10.1002/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P
Breneman C. M., 1990, J. Comput. Chem., 11, 361, 10.1002/jcc.540110311
Bayly C. I., 1993, J. Phys. Chem., 40, 10269, 10.1021/j100142a004
Storer J. W., 1995, J. Comput.-Aided Mol. Des., 9, 87, 10.1007/BF00117280
Maestro, version 8.5;Schrodinger, Inc.:New York, NY, 2008.
Desmond Molecular Dynamics System;D. E. Shaw Research:New York, NY, 2008.
Bowers, K. J.; Chow, E.; Xu, H.; Dror, R. O.; Eastwood, M. P.; Gregerson, B. A.; Klepeis, J. L.; Kolossvary, I.; Moraes, M. A.; Sacerdoti, F. D.; Salmon, J. K.; Shan, Y.; Shaw, D. E.Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters; Proceedings of theACM/IEEE Conference on Supercomputing(SC06)Tampa, FL 2006.
Shaw D. E., 2005, J. Comput. Chem., 26, 1318, 10.1002/jcc.20267
Bowers K. J., 2006, J. Chem. Phys., 124, 184109, 10.1063/1.2191489
Lippert R. A., 2007, J. Chem. Phys., 126, 046101−046102, 10.1063/1.2431176
Essmann U., 1995, J. Chem. Phys., 103, 8577, 10.1063/1.470117
Beutler T. C., 1994, Chem. Phys. Lett., 222, 529, 10.1016/0009-2614(94)00397-1
Lague P., 2003, J. Phys. Chem. B, 108, 363, 10.1021/jp030458y
Bennett C. H., 1976, J. Comput. Phys., 22, 245, 10.1016/0021-9991(76)90078-4
Chernick M. R., 2007, Bootstrap Methods: A Guide for Practitioners and Researchers, 2, 10.1002/9780470192573
Banks J. L., 2005, J. Comput. Chem., 26, 1752, 10.1002/jcc.20292
Jacobson M. P., 2002, J. Phys. Chem. B, 106, 11673, 10.1021/jp021564n
Jensen K. P., 2006, J. Chem. Theory Comput., 2, 1499, 10.1021/ct600252r
Kaminski G., 2001, J. Phys. Chem. B, 105, 6474, 10.1021/jp003919d
Jorgensen W. L., 1996, J. Am. Chem. Soc., 118, 11225, 10.1021/ja9621760
Damm W., 1997, J. Comput. Chem., 18, 1955, 10.1002/(SICI)1096-987X(199712)18:16<1955::AID-JCC1>3.0.CO;2-L
Jorgensen W. L., 1998, J. Phys. Chem. B, 102, 8049, 10.1021/jp981200o
Rizzo R. C., 1999, J. Am. Chem. Soc., 121, 4827, 10.1021/ja984106u
Price M. L. P., 2001, J. Comput. Chem., 22, 1340, 10.1002/jcc.1092
Jakalian A., 2002, J. Comput. Chem., 23, 1623, 10.1002/jcc.10128
Chambers C. C., 1996, J. Phys. Chem., 100, 16385, 10.1021/jp9610776
Udier-Blagovic M., 2004, J. Comput. Chem., 25, 1322, 10.1002/jcc.20059
Schlick T., 2002, Molecular modeling and simulation: an interdisciplinary guide, 10.1007/978-0-387-22464-0
Martyna G. J., 1992, J. Chem. Phys., 97, 2635, 10.1063/1.463940
Martyna G. J., 1994, J. Chem. Phys., 101, 4177, 10.1063/1.467468
Deng Y., 2004, J. Phys. Chem. B, 108, 16567, 10.1021/jp048502c
Maple J. R., 2005, J. Chem. Theory Comput., 1, 694, 10.1021/ct049855i
Tanimoto, T. T.IBM Internal Report;IBM:Armonk, NY 1957.
Berendsen H. J. C., 1987, J. Phys. Chem., 6269, 10.1021/j100308a038
Jorgensen W. L., 1983, J. Chem. Phys., 79, 926, 10.1063/1.445869
Morgantini P.-Y., 2002, J. Am. Chem. Soc., 117, 6057, 10.1021/ja00127a019
