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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2017,Vol.33>> Issue(7)>> 1354-1365     doi: 10.3866/PKU.WHXB201704144         中文摘要
Recent Developments in Using Molecular Dynamics Simulation Techniques to Study Biomolecules
CAO Liao-Ran1, ZHANG Chun-Yu2, ZHANG Ding-Lin1, CHU Hui-Ying1, ZHANG Yue-Bin1, LI Guo-Hui1
1 Laboratory of Molecular Modeling and Design, State key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning Province, P. R. China;
2 Liaohe Oil Field General Hospital, Panjin 124010, Liaoning Province, P. R. China
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Molecular dynamics simulation (MDS) has gained increasing importance in current-day scientific research, as the supplement, guidance, or even replacement of experiments. In this review, we briefly introduce the history of the development of molecular dynamics simulation, focusing on recent progress including new-generation force fields, modern enhanced sampling schemes, and application for the investigation of complex biomolecules.



Keywords: Molecular dynamics simulation   Force field   Enhanced sampling   Enzyme reaction  
Received: 2016-12-01 Accepted: 2017-03-21 Publication Date (Web): 2017-04-14
Corresponding Authors: LI Guo-Hui Email: ghli@dicp.ac.cn

Fund: The project was supported by the National Natural Science Foundation of China (21573217, 91430110, 31370714, 21625302).

Cite this article: CAO Liao-Ran, ZHANG Chun-Yu, ZHANG Ding-Lin, CHU Hui-Ying, ZHANG Yue-Bin, LI Guo-Hui. Recent Developments in Using Molecular Dynamics Simulation Techniques to Study Biomolecules[J]. Acta Phys. -Chim. Sin., 2017,33 (7): 1354-1365.    doi: 10.3866/PKU.WHXB201704144

(1) Alder, B. J.; Wainwright, T. E. J. Chem. Phys. 1959, 31, 459. doi: 10.1063/1.1730376
(2) McDaniel, J. G.; Schmidt, J. R. Annu. Rev. Phys. Chem. 2016, 67, 467. doi: 10.1146/annurev-physchem-040215-112047
(3) Karplus, S.; Lifson, S. Biopolymers 1971, 10, 1973. doi: 10.1002/bip.360101014
(4) Warshel, A. Israel J. Chem. 1973, 11, 709.
(5) Warshel, A.; Levitt, M.; Lifson, S. J. Mol. Spectrosc. 1970, 33, 84. doi: 10.1016/0022-2852(70)90054-8
(6) Warshel, A.; Lifson, S. J. Chem. Phys. 1970, 53, 582. doi: 10.1063/1.1674031
(7) Allinger, N. L.; Yuh, Y. H.; Lii, J. H. J. Am. Chem. Soc. 1989, 111, 8551. doi: 10.1021/ja00205a001
(8) Halgren, T. A. Abstr. Pap. Am. Chem. S. 1992, 204, 38.
(9) Halgren, T. A.; Bush, B. L. Abstr. Pap. Am. Chem. S. 1996, 212, 2.
(10) Halgren, T. A.; Nachbar, R. B. Abstr. Pap. Am. Chem. S. 1996, 211, 70.
(11) Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024. doi: 10.1021/ja00051a040
(12) Mayo, S. L.; Olafson, B. D.; Goddard, W. A. J. Phys. Chem-Us. 1990, 94, 8897. doi: 10.1021/j100389a010
(13) Case, D. A.; Cheatham, T. E., 3rd; Darden, T.; Gohlke, H.; Luo, R.; Merz, K. M., Jr.; Onufriev, A.; Simmerling, C.; Wang, B.; Woods, R. J. J. Comput. Chem. 2005, 26, 1668. doi: 10.1002/jcc.20290
(14) Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1996, 118, 2309. doi: 10.1021/ja955032e
(15) Best, R. B.; Mittal, J.; Feig, M.; MacKerell, A. D., Jr. Biophys. J. 2012, 103, 1045. doi: 10.1016/j.bpj.2012.07.042
(16) Guvench, O.; Hatcher, E. R.; Venable, R. M.; Pastor, R. W.; Mackerell, A. D. J. Chem. Theory Comput. 2009, 5, 2353. doi: 10.1021/ct900242e
(17) Hart, K.; Foloppe, N.; Baker, C. M.; Denning, E. J.; Nilsson, L.; Mackerell, A. D., Jr. J. Chem. Theory Comput. 2012, 8, 348. doi: 10.1021/ct200723y
(18) MacKerell, A. D., Jr.; Banavali, N.; Foloppe, N. Biopolymers 2000, 56, 257. doi: 10.1002/1097-0282(2000)56:4<257::AIDBIP10029>3.0.CO;2-W
(19) Mallajosyula, S. S.; Guvench, O.; Hatcher, E.; Mackerell, A. D., Jr. J. Chem. Theory Comput. 2012, 8, 759. doi: 10.1021/ct200792v
(20) Raman, E. P.; Guvench, O.; MacKerell, A. D., Jr. J. Phys. Chem. B 2010, 114, 12981. doi: 10.1021/jp105758h
(21) Vanommeslaeghe, K.; Hatcher, E.; Acharya, C.; Kundu, S.; Zhong, S.; Shim, J.; Darian, E.; Guvench, O.; Lopes, P.; Vorobyov, I.; Mackerell, A. D., Jr. J. Comput. Chem. 2010, 31, 671. doi: 10.1002/jcc.21367
(22) Yu, W.; He, X.; Vanommeslaeghe, K.; MacKerell, A. D., Jr. J. Comput. Chem. 2012, 33, 2451. doi: 10.1002/jcc.23067
(23) Daura, X.; Oliva, B.; Querol, E.; Aviles, F. X.; Tapia, O. Proteins 1996, 25, 89. doi: 10.1002/(Sici)1097-0134(199605) 25:1<89::Aid-Prot7>3.0.Co;2-F
(24) Hansen, H. S.; Hunenberger, P. H. J. Comput. Chem. 2011, 32, 998. doi: 10.1002/jcc.21675
(25) Horta, B. A. C.; Lin, Z. X.; Huang, W.; Riniker, S.; van Gunsteren, W. F.; Hunenberger, P. H. J. Comput. Chem. 2012, 33, 1907. doi: 10.1002/jcc.23021
(26) Kouwijzer, M. L. C. E.; vanEijck, B. P.; Kooijman, H.; Kroon, J. Aip. Conf. Proc. 1995, 330, 393.
(27) Lins, R. D.; Hunenberger, P. H. J. Comput. Chem. 2005, 26, 1400. doi: 10.1002/jcc.20275
(28) Oostenbrink, C.; Soares, T. A.; van der Vegt, N. F. A.; van Gunsteren, W. F. Eur. Biophys. J. Biophy. 2005, 34, 273. doi: 10.1007/s00249-004-0448-6
(29) Ott, K. H.; Meyer, B. J. Comput. Chem. 1996, 17, 1068. doi: 10.1002/(Sici)1096-987x(199606)17:8<1068::Aid-Jcc14> 3.3.Co;2-T
(30) Pol-Fachin, L.; Rusu, V. H.; Verli, H.; Lins, R. D. J. Chem. Theory Comput. 2012, 8, 4681. doi: 10.1021/ct300479h
(31) Reif, M. M.; Hunenberger, P. H.; Oostenbrink, C. J. Chem. Theory Comput. 2012, 8, 3705. doi: 10.1021/ct300156h
(32) Smith, M. D.; Rao, J. S.; Segelken, E.; Cruz, L. J Chem Inf. Model 2015, 55, 2587. doi: 10.1021/acs.jcim.5b00308
(33) Soares, T. A.; Hunenberger, P. H.; Kastenholz, M. A.; Krautler, V.; Lenz, T.; Lins, R. D.; Oostenbrink, C.; Van Gunsteren, W. F. J. Comput. Chem. 2005, 26, 725. doi: 10.1002/jcc.20193
(34) Suardiaz, R.; Maestre, M.; Suarez, E.; Perez, C. J. Mol. Struc-Theochem. 2006, 778, 21. doi: 10.1016/j.theochem.2006.08.030
(35) Jorgensen, W. L.; Maxwell, D. S.; TiradoRives, J. J. Am. Chem. Soc. 1996, 118, 11225. doi: 10.1021/ja9621760
(36) Kaminski, G. A.; Friesner, R. A.; Tirado-Rives, J.; Jorgensen, W. L. J. Phys. Chem. B 2001, 105, 6474. doi: 10.1021/jp003919d
(37) Rick, S. W.; Stuart, S. J. Rev. Comp. Ch. 2002, 18, 89. doi: 10.1002/0471433519.ch3
(38) Lamoureux, G.; Roux, B. J. Chem. Phys. 2003, 119, 3025. doi: 10.1063/1.1589749
(39) Kratz, E. G.; Walker, A. R.; Lagardere, L.; Lipparini, F.; Piquemal, J. P.; Andres Cisneros, G. J. Comput. Chem. 2016, 37, 1019. doi: 10.1002/jcc.24295
(40) Nessler, I. J.; Litman, J. M.; Schnieders, M. J. Phys. Chem. Chem. Phys. 2016 . doi: 10.1039/c6cp02595a
(41) Soderhjelm, P.; Ryde, U. J. Phys. Chem. A 2009, 113, 617. doi: 10.1021/jp8073514
(42) Zhang, D. W.; Zhang, J. Z. H. J. Chem. Phys. 2003, 119, 3599. doi: 10.1063/1.1591727
(43) Yang, Z. Z. Abstr. Pap. Am. Chem. S. 2006, 231.
(44) Wang, C. S.; Zhao, D. X.; Yang, Z. Z. Chem. Phys. Lett. 2000, 330, 132. doi: 10.1016/S0009-2614(00)00938-6
(45) Piquemal, J. P.; Gresh, N.; Giessner-Prettre, C. J. Phys. Chem. A 2003, 107, 10353. doi: 10.1021/jp035748t
(46) Jiang, F.; Zhou, C. Y.; Wu, Y. D. J. Phys. Chem. B 2014, 118, 6983. doi: 10.1021/jp5017449
(47) Xun, S. N.; Jiang, F.; Wu, Y. D. J. Chem. Theory Comput. 2015, 11, 1949. doi: 10.1021/acs.jctc.5b00029
(48) Zhou, C. Y.; Jiang, F.; Wu, Y. D. J. Phys. Chem. B 2015, 119, 1035. doi: 10.1021/jp5064676
(49) Ponder, J. W.; Wu, C. J.; Ren, P. Y.; Pande, V. S.; Chodera, J. D.; Schnieders, M. J.; Haque, I.; Mobley, D. L.; Lambrecht, D. S.; DiStasio, R. A.; Head-Gordon, M.; Clark, G. N. I.; Johnson, M. E.; Head-Gordon, T. J. Phys. Chem. B 2010, 114, 2549. doi: 10.1021/jp910674d
(50) Shi, Y.; Xia, Z.; Zhang, J. J.; Best, R.; Wu, C. J.; Ponder, J. W.; Ren, P. Y. J. Chem. Theory Comput. 2013, 9, 4046. doi: 10.1021/ct4003702
(51) Peng, X. D.; Zhang, Y. B.; Chu, H. Y.; Li, Y.; Zhang, D. L.; Cao, L. R.; Li, G. H. J. Chem. Theory Comput. 2016, 12, 2973. doi: 10.1021/acs.jctc.6b00128
(52) Konig, G.; Hudson, P. S.; Boresch, S.; Woodcock, H. L. J. Chem. Theory Comput. 2014, 10, 1406. doi: 10.1021/ct401118k
(53) Konig, G.; Pickard, F. C. t.; Mei, Y.; Brooks, B. R. J. Comput. Aided Mol. Des. 2014, 28, 245. doi: 10.1007/s10822-014-9708-4
(54) Konig, G.; Mei, Y.; Pickard, F. C.; Simmonett, A. C.; Miller, B. T.; Herbert, J. M.; Woodcock, H. L.; Brooks, B. R.; Shao, Y. H. J. Chem. Theory Comput. 2016, 12, 332. doi: 10.1021/acs.jctc.5b00874
(55) Dybeck, E. C.; Konig, G.; Brooks, B. R.; Shirts, M. R. J. Chem. Theory Comput. 2016, 12, 1466. doi: 10.1021/acs.jctc.5b01188
(56) Warshel, A.; Levitt, M. J. Mol. Biol. 1976, 103, 227.
(57) Boulanger, E.; Thiel, W. J. Chem. Theory Comput. 2014, 10, 1795. doi: 10.1021/ct401095k
(58) Boulanger, E.; Thiel, W. J. Chem. Theory Comput. 2012, 8, 4527. doi: 10.1021/ct300722e
(59) Lipparini, F.; Cappelli, C.; Barone, V. J. Chem. Phys. 2013, 138, 234108. doi: 10.1063/1.4811113
(60) Lipparini, F.; Cappelli, C.; Barone, V. J. Chem. Theory Comput. 2012, 8, 4153. doi: 10.1021/ct3005062
(61) Caprasecca, S.; Jurinovich, S.; Lagardere, L.; Stamm, B.; Lipparini, F. J. Chem. Theory Comput. 2015, 11, 694. doi: 10.1021/ct501087m
(62) Caprasecca, S.; Jurinovich, S.; Viani, L.; Curutchet, C.; Mennucci, B. J. Chem. Theory Comput. 2014, 10, 1588. doi: 10.1021/ct500021d
(63) Thellamurege, N. M.; Si, D.; Cui, F.; Zhu, H.; Lai, R.; Li, H. J. Comput. Chem. 2013, 34, 2816. doi: 10.1002/jcc.23435
(64) Caprasecca, S.; Curutchet, C.; Mennucci, B. J. Chem. Theory Comput. 2012, 8, 4462. doi: 10.1021/ct300620w
(65) Sneskov, K.; Schwabe, T.; Christiansen, O.; Kongsted, J. Phys. Chem. Chem. Phys. 2011, 13, 18551. doi: 10.1039/c1cp22067e
(66) Schwabe, T.; Olsen, J. M.; Sneskov, K.; Kongsted, J.; Christiansen, O. J. Chem. Theory Comput. 2011, 7, 2209. doi: 10.1021/ct200258g
(67) Olsen, J. M.; Aidas, K.; Mikkelsen, K. V.; Kongsted, J. J. Chem. Theory Comput. 2010, 6, 249. doi: 10.1021/ct900502s
(68) Curutchet, C.; Munoz-Losa, A.; Monti, S.; Kongsted, J.; Scholes, G. D.; Mennucci, B. J. Chem. Theory Comput. 2009, 5, 1838. doi: 10.1021/ct9001366
(69) Nielsen, C. B.; Christiansen, O.; Mikkelsen, K. V.; Kongsted, J. J. Chem. Phys. 2007, 126, 154112. doi: 10.1063/1.2711182
(70) Loco, D.; Polack, E.; Caprasecca, S.; Lagardere, L.; Lipparini, F.; Piquemal, J. P.; Mennucci, B. J. Chem. Theory Comput. 2016, 12, 3654. doi: 10.1021/acs.jctc.6b00385
(71) Dziedzic, J.; Mao, Y.; Shao, Y.; Ponder, J.; Head-Gordon, T.; Head-Gordon, M.; Skylaris, C. K. J. Chem. Phys. 2016, 145, 124106. doi: 10.1063/1.4962909
(72) Han, J.; Truhlar, D. G.; Gao, J. Theor. Chem. Acc. 2012, 131, 1161. doi: 10.1007/s00214-012-1161-7
(73) Leverentz, H. R.; Gao, J.; Truhlar, D. G. Theor. Chem. Acc. 2011, 129, 3. doi: 10.1007/s00214-011-0889-9
(74) Xie, W.; Orozco, M.; Truhlar, D. G.; Gao, J. J. Chem. Theory Comput. 2009, 5, 459. doi: 10.1021/ct800239q
(75) Song, L.; Han, J.; Lin, Y. L.; Xie, W.; Gao, J. J. Phys. Chem. A 2009, 113, 11656. doi: 10.1021/jp902710a
(76) Xie, W.; Gao, J. J. Chem. Theory Comput. 2007, 3, 1890. doi: 10.1021/ct700167b
(77) Xie, W. S.; Song, L. C.; Truhlar, D. G.; Gao, J. L. J. Chem. Phys. 2008, 128. doi: Artn 23410810.1063/1.2936122
(78) Xie, W. S.; Song, L. C.; Truhlar, D. G.; Gao, J. L. J. Phys. Chem. B 2008, 112, 14124. doi: 10.1021/jp804512f
(79) Gao, J. L. J. Chem. Phys. 1998, 109, 2346. doi: 10.1063/1.476802
(80) Gao, J. L. J. Phys. Chem. B 1997, 101, 657. doi: 10.1021/jp962833a
(81) Phillips, J. C.; Braun, R.; Wang, W.; Gumbart, J.; Tajkhorshid, E.; Villa, E.; Chipot, C.; Skeel, R. D.; Kale, L.; Schulten, K. J. Comput. Chem. 2005, 26, 1781. doi: 10.1002/jcc.20289
(82) Brooks, B. R.; Brooks, C. L.; Mackerell, A. D.; Nilsson, L.; Petrella, R. J.; Roux, B.; Won, Y.; Archontis, G.; Bartels, C.; Boresch, S.; Caflisch, A.; Caves, L.; Cui, Q.; Dinner, A. R.; Feig, M.; Fischer, S.; Gao, J.; Hodoscek, M.; Im, W.; Kuczera, K.; Lazaridis, T.; Ma, J.; Ovchinnikov, V.; Paci, E.; Pastor, R. W.; Post, C. B.; Pu, J. Z.; Schaefer, M.; Tidor, B.; Venable, R. M.; Woodcock, H. L.; Wu, X.; Yang, W.; York, D. M.; Karplus, M. J. Comput. Chem. 2009, 30, 1545. doi: 10.1002/jcc.21287
(83) Han, J.; Mazack, M. J. M.; Zhang, P.; Truhlar, D. G.; Gao, J. L. J. Chem. Phys. 2013, 139. doi: Artn 05450310.1063/1.4816280
(84) Stukan, M. R.; Asmadi, A.; Abdallah, W. J. Mol. Liq. 2013, 180, 65. doi: 10.1016/j.molliq.2012.12.023
(85) Rohrdanz, M. A.; Zheng, W. W.; Clementi, C. Annu. Rev. Phys. Chem. 2013, 64, 295. doi: 10.1146/annurev-physchem-040412-110006
(86) Shaw, D. E.; Deneroff, M. M.; Dror, R. O.; Kuskin, J. S.; Larson, R. H.; Salmon, J. K.; Young, C.; Batson, B.; Bowers, K. J.; Chao, J. C.; Eastwood, M. P.; Gagliardo, J.; Grossman, J. P.; Ho, C. R.; Ierardi, D. J.; Kolossvary, I.; Klepeis, J. L.; Layman, T.; McLeavey, C.; Moraes, M. A.; Mueller, R.; Priest, E. C.; Shan, Y. B.; Spengler, J.; Theobald, M.; Towles, B.; Wang, S. C. Conf. Proc. Int. Symp. C 2007, 1.
(87) Shaw, D. E.; Deneroff, M. M.; Dror, R. O.; Kuskin, J. S.; Larson, R. H.; Salmon, J. K.; Young, C.; Batson, B.; Bowers, K. J.; Chao, J. C.; Eastwood, M. P.; Gagliardo, J.; Grossman, J. P.; Ho, C. R.; Ierardi, D. J.; Kolossvary, I.; Klepeis, J. L.; Layman, T.; Mcleavey, C.; Moraes, M. A.; Mueller, R.; Priest, E. C.; Shan, Y. B.; Spengler, J.; Theobald, M.; Towles, B.; Wang, S. C. Commun. Acm. 2008, 51, 91. doi: 10.1145/1364782.1364802
(88) Shaw, D. E.; Dror, R. O.; Salmon, J. K.; Grossman, J. P.; Mackenzie, K. M.; Bank, J. A.; Young, C.; Deneroff, M. M.; Batson, B.; Bowers, K. J.; Chow, E.; Eastwood, M. P.; Ierardi, D. J.; Klepeis, J. L.; Kuskin, J. S.; Larson, R. H.; Lindorff-Larsen, K.; Maragakis, P.; Moraes, M. A.; Piana, S.; Shan, Y. B.; Towles, B. Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis 2009 .
(89) Grossman, J. P.; Towles, B.; Greskamp, B.; Shaw, D. E. Int. Parall. Distrib. P 2015, 860. doi: 10.1109/Ipdps.2015.42
(90) Kumar, S.; Bouzida, D.; Swendsen, R. H.; Kollman, P. A.; Rosenberg, J. M. J. Comput. Chem. 1992, 13, 1011. doi: 10.1002/jcc.540130812
(91) Shirts, M. R.; Chodera, J. D. J. Chem. Phys. 2008, 129. doi: Artn 12410510.1063/1.2978177
(92) Mey, A. S. J. S.; Wu, H.; Noe, F. Phys. Rev. X 2014, 4. doi: ARTN 04101810.1103/PhysRevX.4.041018
(93) Compoint, M.; Picaud, F.; Ramseyer, C.; Girardet, C. J. Chem. Phys. 2005, 122, 134707. doi: 10.1063/1.1869413
(94) Aci, S.; Mazier, S.; Genest, D. J. Mol. Biol. 2005, 351, 520. doi: 10.1016/j.jmb.2005.06.009
(95) Kruger, P.; Verheyden, S.; Declerck, P. J.; Engelborghs, Y. Protein Sci. 2001, 10, 798. doi: 10.1110/ps.40401
(96) Ferrara, P.; Apostolakis, J.; Caflisch, A. Proteins 2000, 39, 252.
(97) Schlitter, J.; Engels, M.; Kruger, P. J. Mol. Graph 1994, 12, 84.
(98) Bussi, G.; Laio, A.; Parrinello, M. Phys. Rev. Lett. 2006, 96, 090601. doi: 10.1103/PhysRevLett.96.090601
(99) Laio, A.; Rodriguez-Fortea, A.; Gervasio, F. L.; Ceccarelli, M.; Parrinello, M. J. Phys. Chem. B 2005, 109, 6714. doi: 10.1021/jp045424k
(100) Gervasio, F. L.; Laio, A.; Parrinello, M. J. Am. Chem. Soc. 2005, 127, 2600. doi: 10.1021/ja0445950


(101) Asciutto, E.; Sagui, C. J. Phys. Chem. A 2005, 109, 7682. doi: 10.1021/jp053428z
(102) Micheletti, C.; Laio, A.; Parrinello, M. Phys. Rev. Lett. 2004, 92, 170601. doi: 10.1103/PhysRevLett.92.170601
(103) Kurtovic, Z.; Marchi, M.; Chandler, D. Mol. Phys. 1993, 78, 1155. doi: 10.1080/00268979300100751
(104) Ding, K. J.; Valleau, J. P. J. Chem. Phys. 1993, 98, 3306. doi: 10.1063/1.464102
(105) Hooft, R. W. W.; Vaneijck, B. P.; Kroon, J. J. Chem. Phys. 1992, 97, 6690. doi: 10.1063/1.463947
(106) Mezei, M. Mol. Simulat. 1989, 3, 301. doi: 10.1080/08927028908031382
(107) Mezei, M. J. Comput. Phys. 1987, 68, 237. doi: 10.1016/0021-9991(87)90054-4
(108) Harvey, S. C.; Prabhakaran, M. J. Phys. Chem-Us. 1987, 91, 4799. doi: 10.1021/j100302a030
(109) Shing, K. S.; Gubbins, K. E. Mol. Phys. 1981, 43, 717. doi: 10.1080/00268978100101631
(110) Peters, B.; Heyden, A.; Bell, A. T.; Chakraborty, A. J. Chem. Phys. 2004, 120, 7877. doi: 10.1063/1.1691018
(111) Weinan, E.; Ren, W. Q.; Vanden-Eijnden, E. Phys. Rev. B 2002, 66. doi: ARTN 05230110.1103/PhysRevB.66.052301
(112) Tait, R. J.; Zhong, J. L. Int. J. Nonlinear. Mech. 1993, 28, 713. doi: 10.1016/0020-7462(93)90031-F
(113) West, A. M. A.; Elber, R.; Shalloway, D. J. Chem. Phys. 2007, 126. doi: Artn 14510410.1063/1.2716389
(114) Majek, P.; Elber, R. J. Chem. Theory Comput. 2010, 6, 1805. doi: 10.1021/ct100114j
(115) Aristoff, D.; Bello-Rivas, J. M.; Elber, R. Multiscale Model Sim. 2016, 14, 301. doi: 10.1137/15m102157x
(116) Cardenas, A. E.; Elber, R. J. Phys. Chem. B 2016, 120, 8208. doi: 10.1021/acs.jpcb.6b01890
(117) Abrams, C.; Bussi, G. Entropy-Switz 2014, 16, 163. doi: 10.3390/e16010163
(118) Min, D.; Zheng, L.; Harris, W.; Chen, M.; Lv, C.; Yang, W. J. Chem. Theory Comput. 2010, 6, 2253. doi: 10.1021/ct100033s
(119) Nymeyer, H.; Gnanakaran, S.; Garcia, A. E. Methods Enzymol. 2004, 383, 119. doi: 10.1016/S0076-6879(04)83006-4
(120) Rhee, Y. M.; Pande, V. S. Biophys. J. 2003, 84, 775. doi: 10.1016/S0006-3495(03)74897-8
(121) Jang, S.; Shin, S.; Pak, Y. Phys. Rev. Lett. 2003, 91, 058305. doi: 10.1103/PhysRevLett.91.058305
(122) Yamamoto, R.; Kob, W. Phys. Rev. E Stat. Phys. Plasmas Fluids Relat. Interdiscip Topics 2000, 61, 5473.
(123) Machta, J.; Newman, M. E.; Chayes, L. B. Phys. Rev. E Stat. Phys. Plasmas Fluids Relat. Interdiscip Topics 2000, 62, 8782.
(124) Wu, X.; Brooks, B. R.; Vanden-Eijnden, E. J. Comput. Chem. 2016, 37, 595. doi: 10.1002/jcc.24015
(125) Wu, X.; Damjanovic, A.; Brooks, B. R. Adv. Chem. Phys. 2012, 150, 255. doi: 10.1002/9781118197714.ch6
(126) Damjanovic, A.; Wu, X.; Garcia-Moreno, E. B.; Brooks, B. R. Biophys. J. 2008, 95, 4091. doi: 10.1529/biophysj.108.130906
(127) Lv, C.; Zheng, L.; Yang, W. J. Chem. Phys. 2012, 136, 044103. doi: 10.1063/1.3678220
(128) Zheng, L.; Yang, W. J. Chem. Phys. 2008, 129, 014105. doi: 10.1063/1.2949815
(129) Li, H.; Min, D.; Liu, Y.; Yang, W. J. Chem. Phys. 2007, 127, 094101. doi: 10.1063/1.2769356
(130) de Oliveira, C. A.; Hamelberg, D.; McCammon, J. A. J. Phys. Chem. B 2006, 110, 22695. doi: 10.1021/jp062845o
(131) Hamelberg, D.; Shen, T.; Andrew McCammon, J. J. Chem. Phys. 2005, 122, 241103. doi: 10.1063/1.1942487
(132) Choudhary, D.; Clancy, P. J. Chem. Phys. 2005, 122, 154509. doi: 10.1063/1.1878733
(133) Miron, R. A.; Fichthorn, K. A. Phys. Rev. Lett. 2004, 93, 128301. doi: 10.1103/PhysRevLett.93.128301
(134) Hamelberg, D.; Mongan, J.; McCammon, J. A. J. Chem. Phys. 2004, 120, 11919. doi: 10.1063/1.1755656
(135) Miao, Y. L.; McCammon, J. A. Mol. Simulat. 2016, 42, 1046. doi: 10.1080/08927022.2015.1121541
(136) Gao, Y. Q. J. Chem. Phys. 2008, 128. doi: Artn 06410510.1063/1.2825614
(137) Yang, L.; Liu, C. W.; Shao, Q.; Zhang, J.; Gao, Y. Q. Acc. Chem. Res. 2015, 48, 947. doi: 10.1021/ar500267n
(138) Murata, K.; Sugita, Y.; Okamoto, Y. Slow Dynamics in Complex Systems 2004, 708, 332.
(139) Murata, K.; Sugita, Y.; Okamoto, Y. Chem. Phys. Lett. 2004, 385, 1. doi: 10.1016/j.cplett.2003.10.159
(140) Awasthi, S.; Kapil, V.; Nair, N. N. J. Comput. Chem. 2016, 37, 1413. doi: 10.1002/jcc.24349
(141) Wang, Q.; Xue, T.; Song, C. N.; Wang, Y.; Chen, G. J. Int. J. Mol. Sci. 2016, 17. doi: 10.3390/ijms17050692
(142) Bartels, C.; Karplus, M. J. Comput. Chem. 1997, 18, 1450. doi: 10.1002/(Sici)1096-987x(199709)18:12<1450::Aid-Jcc3> 3.0.Co;2-I
(143) Higo, J.; Dasgupta, B.; Mashimo, T.; Kasahara, K.; Fukunishi, Y.; Nakamura, H. J. Comput. Chem. 2015, 36, 1489. doi: 10.1002/jcc.23948
(144) Higo, J.; Umezawa, K.; Nakamura, H. J. Chem. Phys. 2013, 138. doi: Artn 18410610.1063/1.4803468
(145) Park, S.; Beaven, A. H.; Klauda, J. B.; Im, W. J. Chem. Theory Comput. 2015, 11, 3466. doi: 10.1021/acs.jctc.5b00232
(146) Park, S.; Im, W. J. Chem. Theory Comput. 2014, 10, 2719. doi: 10.1021/ct500504g
(147) Park, S.; Im, W. J. Chem. Theory Comput. 2013, 9, 13. doi: 10.1021/ct3008556
(148) Dasgupta, B.; Junichi, H.; Nakamura, H. Biophys. J. 2016, 110, 55a.
(149) Jo, S.; Suh, D.; He, Z. W.; Chipot, C.; Roux, B. J. Phys. Chem. B 2016, 120, 8733. doi: 10.1021/acs.jpcb.6b05125
(150) Wu, H.; Noe, F. Multiscale Model Sim. 2014, 12, 25. doi: 10.1137/120895883
(151) Hansen, H. S.; Hunenberger, P. H. J. Comput. Chem. 2010, 31, 1. doi: 10.1002/jcc.21253
(152) Wu, P.; Hu, X.; Yang, W. J. Phys. Chem. Lett. 2011, 2, 2099. doi: 10.1021/jz200808x
(153) Bieler, N. S.; Häuselmann, R.; Hünenberger, P. H. J. Chem. Theory Comput. 2014, 10, 3006. doi: 10.1021/ct5002686
(154) Bieler, N. S.; Tschopp, J. P.; Hunenberger, P. H. J. Chem. Theory Comput. 2015, 11, 2575. doi: 10.1021/acs.jctc.5b00118
(155) Barducci, A.; Bussi, G.; Parrinello, M. Phys. Rev. Lett. 2008, 100. doi: ARTN 02060310.1103/PhysRevLett.100.020603
(156) Dama, J. F.; Parrinello, M.; Voth, G. A. Phys. Rev. Lett. 2014, 112. doi: ARTN 24060210.1103/PhysRevLett.112.240602
(157) Dama, J. F.; Rotskoff, G.; Parrinello, M.; Voth, G. A. J. Chem. Theory Comput. 2014, 10, 3626. doi: 10.1021/ct500441q
(158) Sun, R.; Dama, J. F.; Tan, J. S.; Rose, J. P.; Voth, G. A. J. Chem. Theory Comput. 2016, 12, 5157. doi: 10.1021/acs.jctc.6b00206
(159) Goodall, M. C. Nature 1962, 196, 370. doi: 10.1038/196370a0
(160) Quhe, R. G.; Nava, M.; Tiwary, P.; Parrinello, M. J. Chem. Theory Comput. 2015, 11, 1383. doi: 10.1021/ct501002a
(161) Chandler, D.; Wolynes, P. G. J. Chem. Phys. 1981, 74, 4078. doi: Doi 10.1063/1.441588
(162) Peng, Y. X.; Cao, Z.; Zhou, R. H.; Voth, G. A. J. Chem. Theory Comput. 2014, 10, 3634. doi: 10.1021/ct500447r
(163) Nava, M.; Quhe, R.; Palazzesi, F.; Tiwary, P.; Parrinello, M. J. Chem. Theory Comput. 2015, 11, 5114. doi: 10.1021/acs.jctc.5b00818
(164) Nava, M.; Palazzesi, F.; Perego, C.; Parrinello, M. arXiv:1607.04846 2016.
(165) Smith, C. A. B. Int. Stat. Rev. 1975, 43, 242. doi: 10.2307/1402913
(166) Kadane, J. B. J. Am. Stat. Assoc. 1975, 70, 248. doi: 10.2307/2285412
(167) Titekar, V. G. Curr. Sci. India. 1974, 43, 327.
(168) Scott, A. J. Aust. J. Stat. 1974, 16, 186.
(169) Hill, B. M. Technometrics 1974, 16, 478.
(170) Perez, A.; MacCallum, J. L.; Dill, K. A. Proc. Natl. Acad. Sci. U S A 2015, 112, 11846. doi: 10.1073/pnas.1515561112
(171) MacCallum, J. L.; Perez, A.; Dill, K. A. Proc. Natl. Acad. Sci. U S A 2015, 112, 6985. doi: 10.1073/pnas.1506788112
(172) Lelievre, T.; Rousset, M.; Stoltz, G. Nonlinearity 2008, 21, 1155. doi: 10.1088/0951-7715/21/6/001
(173) Darve, E.; Rodriguez-Gomez, D.; Pohorille, A. J. Chem. Phys. 2008, 128. doi: Artn 14412010.1063/1.2829861
(174) Kim, J. G.; Fukunishi, Y.; Nakamura, H. Phys. Rev. E 2004, 70. doi: ARTN 05710310.1103/PhysRevE.70.057103
(175) Valsson, O.; Parrinello, M. Phys. Rev. Lett. 2014, 113. doi: Artn 09060110.1103/PhysRevLett.113.090601
(176) McCarty, J.; Valsson, O.; Parrinello, M. J. Chem. Theory Comput. 2016, 12, 2162. doi: 10.1021/acs.jctc.6b00125
(177) Shaffer, P.; Valsson, O.; Parrinello, M. P Natl. Acad. Sci. USA 2016, 113, 1150. doi: 10.1073/pnas.1519712113
(178) Shaffer, P.; Valsson, O.; Parrinello, M. J. Chem. Theory Comput. 2016, 12, 5751. doi: 10.1021/acs.jctc.6b00786
(179) Lindorff-Larsen, K.; Piana, S.; Dror, R. O.; Shaw, D. E. Science 2011, 334, 517. doi: 10.1126/science.1208351
(180) Jensen, M. O.; Jogini, V.; Borhani, D. W.; Leffler, A. E.; Dror, R. O.; Shaw, D. E. Science 2012, 336, 229. doi: 10.1126/science.1216533
(181) Dror, R. O.; Green, H. F.; Valant, C.; Borhani, D. W.; Valcourt, J. R.; Pan, A. C.; Arlow, D. H.; Canals, M.; Lane, J. R.; Rahmani, R.; Baell, J. B.; Sexton, P. M.; Christopoulos, A.; Shaw, D. E. Nature 2013, 503, 295. doi: 10.1038/nature12595
(182) Llabrés, S.; Juárez-Jiménez, J.; Masetti, M.; Leiva, R.; Vázquez, S.; Gazzarrini, S.; Moroni, A.; Cavalli, A.; Luque, F. J. J. Am. Chem. Soc. 2016, 138, 15345. doi: 10.1021/jacs.6b07096
(183) Lee, S.; Mao, A.; Bhattacharya, S.; Robertson, N.; Grisshammer, R.; Tate, C. G.; Vaidehi, N. J. Am. Chem. Soc. 2016, 138, 15425. doi: 10.1021/jacs.6b08742
(184) Genna, V.; Vidossich, P.; Ippoliti, E.; Carloni, P.; Vivo, M. J. Am. Chem. Soc. 2016, 138, 14592. doi: 10.1021/jacs.6b05475
(185) Marrink, S. J.; Risselada, H. J.; Yefimov, S.; Tieleman, D. P.; de Vries, A. H. J. Phys. Chem. B 2007, 111, 7812. doi: 10.1021/jp071097f
(186) Wan, C. K.; Han, W.; Wu, Y. D. J. Chem. Theory Comput. 2012, 8, 300. doi: 10.1021/ct2004275
(187) Orsi, M.; Essex, J. W. Plos. One 2011, 6. doi: Artn e2863710.1371/journal.pone.0028637
(188) Zavadlav, J.; Melo, M. N.; Marrink, S. J.; Praprotnik, M. J. Chem. Phys. 2014, 140. doi: Artn 05411410.1063/1.4863329
(189) Zavadlav, J.; Podgornik, R.; Melo, M. N.; Marrink, S. J.; Praprotnik, M. Eur. Phys. J-Spec. Top 2016, 225, 1595. doi: 10.1140/epjst/e2016-60117-8
(190) Bereau, T.; Deserno, M. J. Membr. Biol. 2015, 248, 395. doi: 10.1007/s00232-014-9738-9
(191) Bereau, T.; Wang, Z. J.; Deserno, M. J. Chem. Phys. 2014, 140, 115101. doi: Artn 11510110.1063/1.4867465
(192) Zamani, M.; Kremer, S. C. Ieee. Int. C. Bioinform. 2015, 1304.
(193) Saha, S.; Ekbal, A.; Sharma, S.; Bandyopadhyay, S.; Maulik, U. Adv. Intell. Syst. 2013, 182, 57.

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61. KE Yan-Rong, JIN Hong-Wei, LIU Zhen-Ming, ZHANG Liang-Ren.Homology Modeling and Structure Validation of the Adenosine A1 Receptor[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2833-2839
62. ZHU Su-Hua, YAN Liu-Ming, JI Xiao-Bo, SHAO Chang-Le, LU Wen-Cong.Electroosmotic Drag of Water in Hydrated Potassium Perfluorosulfonated Polymer Membrane in External Electric Fields[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2659-2665
63. LIU Fu-Feng, JI Luo, DONG Xiao-Yan.Effects ofMolecular Volume and Fractional Polar Surface Area of Osmolytes on the Thermal Stability of Chymotrypsin Inhibitor 2[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2813-2820
64. LIU Fu-Feng, DONG Xiao-Yan, SUN Yan.Molecular Dynamics Simulation of the Conformational Transition of Amyloid Peptide 42 Inhibited by Trehalose[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1643-1650
65. ZHANG Jun, YU Wei-Zhao, YAN You-Guo, YU Li-Jun, REN Zhen-Jia.Molecular Dynamics Simulation of the Adsorption Behavior of Imidazoline Corrosion Inhibitors on a Fe(001) Surface[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1385-1390
66. DUAN Hong-Xia, WANG Rui-Gang, ZHANG Jian-Jun, DONG Yan-Hong, LIANG Xiao-Mei, WU Jing-Ping, WANG Dao-Quan.QSAR of Macrolactone Derivatives with Herbicidal Activity[J]. Acta Phys. -Chim. Sin., 2010,26(04): 1065-1074
67. DING Wei, LIU Guo-Yu, YU Tao, QU Guang-Miao, CHENG Jie-Cheng, WU Jun-Zheng.Molecular Dynamics Simulations and Free Energy Perturbation Calculations of Alkyl Aryl Sulfonate[J]. Acta Phys. -Chim. Sin., 2010,26(03): 727-734
68. GAO Ting-Hong, LIU Rang-Su, ZHOU Li-Li, TIAN Ze-An, XIE Quan.Formation Properties of Cluster Structures during the Rapid Solidification of Liquid Ca7Mg3 Alloy[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2093-2100
69. FU Yi-Zheng, LIU Ya-Qing, LAN Yan-Hua.Molecular Dynamics Simulation on Compatibility of Hydroxyl-Terminated Polybutadiene/Plasticizer Blends[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1267-1272
70. ZHAO Jian-Wei, LIU Hong-Mei, NI Wen-Bin, GUO Yan, YIN Xing.Electron Transfer Studied at theMolecular Level[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1472-1480
71. SONG Qi-Sheng, GUO Xin-Li, YUAN Shi-Ling, LIU Cheng-Bu.Molecular Dynamics Simulation of Sodium Dodecyl Benzene Sulfonate Aggregation on Silica Surface[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1053-1058
72. WEI Zhuo, ZHANG Huai, CUI Wei, JI Ming-Juan.Molecular Docking and 3D-QSAR on Maleimide Derivatives as Glycogen Synthase Kinase-3β Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(05): 890-896
73. SUN Ni-Yue, LU Tao, CHEN Ya-Dong, HAO Lan-Hu, XU Yan, LI Rui-Jun.3D-QSAR and Molecular Docking Study on Selectivity of Indolocarbazole Series as Cyclin-Dependent Kinase Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(04): 645-654
74. SUN Hao, JIANG Yong-Jun, YU Qing-Sen, ZOU Jian-Wei.Molecular Dynamics Simulation of Significant Roles of Structural Water Molecules in Glycogen Synthase Kinase-3β[J]. Acta Phys. -Chim. Sin., 2009,25(04): 635-639
75. CHEN Xin-Yuan, LV Yang, LI Shen-Min.Molecular Dynamics Simulations on the Stability of (3+1) Mixed-Type Hybrid G-quadruplex in Human Telomere[J]. Acta Phys. -Chim. Sin., 2009,25(04): 783-791
76. CUI Wei, ZHANG Huai, JI Ming-Juan.Molecular Dynamics Simulations and Free Energy Calculations of a Novel Series of Protein Tyrosine Phosphatase 1B Difluoromethylenephosphonic Acid Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(04): 668-676
77. CAI Kai-Cong, WANG Jian-Ping.Molecular Dynamical Structures of Glycolaldehyde[J]. Acta Phys. -Chim. Sin., 2009,25(04): 677-683
78. ZHAO Yong-Shan, ZHENG Qing-Chuan, ZHANG Hong-Xing, CHU Hui-Ying, SUN Chia-Chung.Homology Modeling of Human Serine Racemase and Its Molecular Docking with Peptide Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(03): 417-422
79. CHEN Cong, LI Wei-Zhong.Molecular Dynamics Simulation of Hydrogen Bonding Characteristics in Aqueous Glycerol Solutions[J]. Acta Phys. -Chim. Sin., 2009,25(03): 507-512
80. PAN Guo-Xiang; NI Zhe-Ming; WANG Fang; WANG Jian-Guo; LI Xiao-Nian.Molecular Dynamics Simulation on Structure, Hydrogen-Bond and Hydration Properties of Diflunisal Intercalated Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2009,25(02): 223-228
81. FU Yi-Zheng; LIU Ya-Qing; MEI Lin-Yu; LAN Yan-Hua.Molecular Dynamics Simulation on Binding Energies and Mechanical Properties of HTPB and Different Crystal Faces of Al[J]. Acta Phys. -Chim. Sin., 2009,25(01): 187-190
82. LI Zhen-Quan; GUO Xin-Li; WANG Hong-Yan; LI Qing-Hua; YUAN Shi-Ling; XU Gui-Ying; LIU Cheng-Bu.Molecular Dynamics Simulation of Anionic Surfactant Aggregation at the Oil/Water Interface[J]. Acta Phys. -Chim. Sin., 2009,25(01): 6-12
83. CHEN Ying; WANG Xiu-Ying; ZHAO Jun-Qing.Molecular Dynamics Simulation on Melting of Metal Cluster with Small Size[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2042-2046
84. JIANG Yu-Ren; QIN Wei.3D-QSAR Analysis on Benzoxazinone Derivatives[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1859-1863
85. HU Jian-Ping; KE Guo-Tao; CHANG Shan; CHEN Wei-Zu; WANG Cun-Xin.Conformational Change of HIV-1 Viral DNA after Binding with Integrase[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1803-1810
86. ZHANG Jun; ZHAO Wei-Min; GUO Wen-Yue; WANG Yong; LI Zhong-Pu.Theoretical Evaluation of Corrosion Inhibition Performance of Benzimidazole Corrosion Inhibitors[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1239-1244
87. SHEN Qiu-Chan; LIANG Wan-Chun; HU Xing-Bang; LI Hao-Ran.Molecular Dynamics Simulation for Formamide Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1169-1174
88. CUI Bao-Qiu; GONG Li-Dong; ZHAO Dong-Xia.Molecular Dynamics Simulation of Microperoxidase in Aqueous Solution in Terms of the ABEEM/MM Method[J]. Acta Phys. -Chim. Sin., 2008,24(06): 1035-1040
89. ZHANG Rong; TAN Zai-You; ZHENG Dun-Sheng; LUO San-Lai; LI Hao-Ran.Molecular Dynamics Simulations on the Special System of TFE Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2008,24(03): 428-432
90. LI Shu; LIU Lei; CAO Zhen; WANG Ji-Qiang; YAN Tian-Ying.Molecular Dynamics Simulation on a Eutectic Systemof LiTFSI/Urea[J]. Acta Phys. -Chim. Sin., 2007,23(07): 983-986
91. PENG Chuan-Xiao; WANG Li; ZHANG Yan-Ning.Amorphization of Ni Nanowires Induced by Strain Rate[J]. Acta Phys. -Chim. Sin., 2007,23(04): 517-520
92. QIAN Li;SHEN Yong;CHEN Jin-Can;ZHENG Kang-Cheng .3D-QSAR Study of a Series of Indolo[1,2-b]quinazoline Derivatives with Antitumor Activity and their Molecular Design[J]. Acta Phys. -Chim. Sin., 2006,22(11): 1372-1376
93. ZHANG Qiang;ZHANG Xia;YANG Zhong-Zhi.Modeling of Cyclic Peptides by the ABEEM/MM Fluctuating Charge Force Field[J]. Acta Phys. -Chim. Sin., 2006,22(10): 1243-1247
94. ZHOU Zhen;YAN Tian-Ying;GAO Xue-Ping.Simulation and Design for Energy Storage Materials[J]. Acta Phys. -Chim. Sin., 2006,22(09): 1168-1174
95. HOU Huai-Yu;CHEN Guo-Liang;CHEN Guang.Molecular Dynamics Simulation of the Structure Transformation before and after Ni Melting[J]. Acta Phys. -Chim. Sin., 2006,22(07): 771-776
96. QIAN Ping;YANG Zhong-Zhi.Application of ABEEM/MM Model to Study the Properties of the Water Clusters (H2O)n(n=11~16)[J]. Acta Phys. -Chim. Sin., 2006,22(05): 561-568
97. LIU Chun-li; LI Chun-hua; CHEN Wei-zu; WANG Cun-xin.Study on Interaction between HIV-1 Integrase and Its Dicaffeoyl Inhibitors through Molecular Modeling Approach[J]. Acta Phys. -Chim. Sin., 2005,21(11): 1229-1234
98. WU Xiao-ping; LIU Zhi-ping; WANG Wen-chuan.Molecular Dynamics Simulation of Gas Solubility in Room Temperature Ionic Liquids[J]. Acta Phys. -Chim. Sin., 2005,21(10): 1138-1142
99. WU Xiao-ping; LIU Zhi-ping.Computer Simulation Study of the Mixtures of Room Temperature Ionic Liquid [bmim][BF4] and Water[J]. Acta Phys. -Chim. Sin., 2005,21(09): 1036-1041
100. FANG Mei-juan; LUO Shu-na; WANG He-qing; LIU Wan-yun; ZHAO Yu-fen.The Effect of Phosphoryl Oxygen on the Intermolecular Action of Alanine and Lysozyme[J]. Acta Phys. -Chim. Sin., 2005,21(09): 1042-1045
101. ZHANG Ai-Long; LIU Rang-Su; LIANG Jia; ZHENG Cai-Xing.A Simulation Study for Effects of Cooling Rate on Evolution of Microstructures during Solidification Process of Liquid Metal Ni[J]. Acta Phys. -Chim. Sin., 2005,21(04): 347-353
102. LIU Bing; LU Ai-Jun; LIAO Chen-Zhong; LIU Hai-Bo; ZHOU Jia-Ju.3D-QSAR of Sulfonamide Hydroxamic Acid HDAC Inhibitors[J]. Acta Phys. -Chim. Sin., 2005,21(03): 333-337
103. ZHANG Tao;GU Ting-Kun;QI Yuan-Hua.Evolvement on the Microstructure of Molten Compound AuCu3 in Rapid Cooling[J]. Acta Phys. -Chim. Sin., 2005,21(02): 173-176
104. LIU Ying-Chun;WANG Qi;LÜ Ling-Hong;ZHANG Lian-Zhong.Structural and Diffusion Properties of Water in Hydrophobic Micropores by Molecular Simulation[J]. Acta Phys. -Chim. Sin., 2005,21(01): 63-68
105. Zhang Bing;Zou Jian-Wei;Zheng Ke-Wen;Liu Hai-Chun;Zeng Min;Yu Qing-Sen.Study of Chiral Separation for 5-arylhydantoins Based on CoMFA and HQSAR Models[J]. Acta Phys. -Chim. Sin., 2004,20(10): 1204-1210
106. Wang Bao-Lei;Ma Ning;Wang Jian-Guo;Ma Yi;Li Zheng-Ming;Li Yong-Hong.3D-QSAR Analysis of New Sulfonylureas Related to Their Herbicidal Activity[J]. Acta Phys. -Chim. Sin., 2004,20(06): 577-581
107. Lu Ai-Jun;Liu Bing;Liu Hai-Bo;Zhou Jia-Ju.3D-QSAR Study of Benzodiazepines at Five Recombinant GABAA/Benzodiazepine Receptor Subtypes[J]. Acta Phys. -Chim. Sin., 2004,20(05): 488-493
108. Yin Kai-Liang;Xu Duan-Jun;Xia Qing;Ye Ya-Jing;Wu Guo-Ying;Chen Cheng-Lung.Molecular Dynamics Simulation on Solidification Process of n-hexadecane Systems[J]. Acta Phys. -Chim. Sin., 2004,20(03): 302-305
109. Liu Xin;Meng Chang-Gong;Liu Chang-Hou.Melting and Superheating of Ag at High Heating Rate[J]. Acta Phys. -Chim. Sin., 2004,20(03): 280-284
110. Shao Jun;Xu Hua;Lu Wen-Cong;Chen Nian-Yi.Transport Property Anomalies under High Pressure in Molten Na2O-SiO2 Binary System Studied by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2004,20(03): 237-239
111. Ding Jun-Jie;Ding Xiao-Qin;Zhao Li-Feng;Chen Ji-Sheng.Three Dimensional Quantitative Structure-activity Relationship of Dihydropyridine Derivatives[J]. Acta Phys. -Chim. Sin., 2003,19(12): 1108-1113
112. Qin Xu-Bo;Zhang Yan-Ning;Lu Jian-Lin.The Ability of Glass Formation Dominated by the Mismatch in Atomic Size[J]. Acta Phys. -Chim. Sin., 2003,19(12): 1163-1166
113. Zhang Tao;Zhang Xiao-Ru;Wu Ai-Ling;Guan Li;Xu Chang-Ye.Molecular Dynamics Simulations of the Heating and Melting Processes of Metal Cu[J]. Acta Phys. -Chim. Sin., 2003,19(08): 709-713
114. Liu Xin;Meng Chang-Gong;Liu Chang-Hou.Heating Rate Induced Melting and Superheating of Pb[J]. Acta Phys. -Chim. Sin., 2003,19(08): 681-685
115. Zhou Guo-Rong;Wu You-Shi;Zhang Chuan-Jiang;Zhao Fang.Molecular Dynamics Simulations of the Effect of Icosahedral Quasicrystal on the Formation of Amorphous[J]. Acta Phys. -Chim. Sin., 2003,19(01): 13-16
116. Zhang Yan-Ning;Wang Li;Bian Xiu-Fang.Melting of Au Nanoclusters by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2003,19(01): 35-39
117. Huang Chang-Kang;Gao Ying;Liu Zhen-Ming;Liu Ying;Lai Lu-Hua.Comparative Molecular Field Analysis of Pyrrolidine Inhibitors for Human Cytosolic Phospholipase A2[J]. Acta Phys. -Chim. Sin., 2003,19(01): 79-81
118. Zou Xia-Juan;Lai Lu-Hua;Jin Gui-Yu;Huang Gui-Qin.Studies on the 3D-QSAR of Novel 1-aryl-1,4-dihydro-3-acylhydrazinocarbonyl-6-methyl- 4-pyridazinones[J]. Acta Phys. -Chim. Sin., 2002,18(06): 513-516
119. Wang Li;Yi Su;Bian XiuFang.Atom Clusters in Liquid and Amorphous of Ni3Al Alloy[J]. Acta Phys. -Chim. Sin., 2002,18(04): 297-301
120. Cong Hong-Ri;Bian Xiu-Fang;Li Hui;Wang Li.Mediumrange Order Structure in Liquid Al80Fe20Alloy[J]. Acta Phys. -Chim. Sin., 2002,18(01): 39-44
121. Xu Hua;Shao Jun.Molecular Dynamics Simulation of Fast Li Conduction in Fluoroborate Glasses[J]. Acta Phys. -Chim. Sin., 2002,18(01): 10-13
122. Hou Ruo-Bing;Yi Xiang-Hui;Zeng Rong-Ying;Chen Zhi-Da.Theoretical Studies on the Inhibition of L-lactate Dehydrogenase[J]. Acta Phys. -Chim. Sin., 2001,17(04): 333-337
123. Wang Li, Bian Xiu-Fang, Li Hui.Liquid-Solid Transition and Crystal Growth of Metal Cu by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2000,16(09): 825-829
124. Xu Hua, Shao Jun.Molecular Dynamics Simulation of the Phase Transition of α-berlinite under High Pressure[J]. Acta Phys. -Chim. Sin., 2000,16(06): 512-516
125. Ji Ming-Juan, Ye Xue-Qi, Yang Peng-Cheng.Molecular Dynamics Simulations for Met-enkephalin[J]. Acta Phys. -Chim. Sin., 1999,15(11): 1011-1016
126. Yang Guang-Fu, Liu Hua-Yin, Yang Xiu-Feng, Yang Hua-Zheng.CoMFA Studies on Herbicidal 1,2,4-Triazolo[1,5-a]pyrimidine-2-Sulfonanilides[J]. Acta Phys. -Chim. Sin., 1999,15(02): 190-192
127. Li Hui, Bian Xiu-Fang, Li Yu-Chen, Liu Hong-Bo, Chen Kui-Ying.The Molecular Dynamics Simulation of Liquid Noble Metal Au[J]. Acta Phys. -Chim. Sin., 1998,14(07): 630-634
128. Zhu Xiao-Lei,Zhou Zhi-Hua,Lu Wen-Qing,Huang Jin-Fan,Peng Pan-Ying.A Possible New Solid Phase Observed from Molecular Dynamics Study of CBr4[J]. Acta Phys. -Chim. Sin., 1997,13(09): 815-821
129. Lei Yu,Cheng Zhao-Nian,Tang Ding-Yuan.A Study of Structure in β-BAB2O4 Melt by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 1996,12(06): 481-484
130. Cheng Zhao-Nian,Ding Hong,Lei Yu,Xu Li.A Study of Molecular Dynamics Simulation for Rubidium Chloride Melting[J]. Acta Phys. -Chim. Sin., 1995,11(10): 890-895
131. Liu Rang-Su,Zhou Qun-Yi,Li Ji-Yong.A Molecular Dynamics Simulartion Study on the Structural Transitions in Liquid Metals[J]. Acta Phys. -Chim. Sin., 1995,11(08): 755-757
132. Gu Jian-De,Tian An-Min,Yan Guo-Sen.Molecular Dynamics Simulations for the Spectra of N2 and O2 Aqueous Solutions[J]. Acta Phys. -Chim. Sin., 1995,11(08): 719-723
133. Huang Shi-Ping, Liu Hong-Lin, Ma Yan-Hui, Tang Bo, Chen Nian-Yi.Molecular Dynamics Simulation of ZnCl2 Melts[J]. Acta Phys. -Chim. Sin., 1995,11(01): 71-73
134. Huang Shi-Ping, Ma Yan-Hui, Tang Bo, Xu Hua, Chen Nian-Yi.Molecular Dynamics Study of NaCl-NaBr Melt[J]. Acta Phys. -Chim. Sin., 1994,10(11): 1045-1048
135. Cheng Zhao-Nian, Jia Zheng-Ming, Xu Li, Chen Nian-Yi.Molecular Dynamics Simulations of Molten Salt Solutions NaCaF3, Na2CaF4 and Na3CaF5[J]. Acta Phys. -Chim. Sin., 1994,10(08): 676-679
136. Cheng Zhao-Nian; Jia Zheng-Ming; Zhang Jing; Chen Nian-Yi.Radial Distribution Functions of Molten CaF2[J]. Acta Phys. -Chim. Sin., 1993,9(04): 438-441
137. Shao Jun; Tang Zheng-Quan.A Computer Simulation on Local Structure in LiCl Quenching Process——The Computation of the Voronoi Polyhedron for the Simuiation Unit Cell Extended with Periodic Boundary Condition[J]. Acta Phys. -Chim. Sin., 1991,7(05): 571-576
138. Cheng Zhao-Nian; Zhang Jing; Jia Zheng-Ming; Chen Nian-Yi.Ca2+ Sublattice and F- Sublattice in Superionic Conductor CaF2[J]. Acta Phys. -Chim. Sin., 1991,7(04): 390-393
139. LIU Fu-Feng, FAN Yu-Bo, LIU Zhen, BAI Shu.Molecular Mechanism Underlying Affinity Interactions between ZAβ3 and the Aβ16-40 Monomer[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
140. ZHANG Tao-Na, XU Xue-Wen, DONG Liang, TAN Zhao-Yi, LIU Chun-Li.Molecular Dynamics Simulations of Uranyl Species Adsorption and Diffusion Behavior on Pyrophyllite at Different Temperatures[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
141. SUN Yi-Ran, YU Fei, MA Jie.Research Progress of Nanoconfined Water[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
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