메뉴 건너뛰기




Volumn 132, Issue 1, 2010, Pages

A second generation distributed point polarizable water model

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE PENETRATION; INTERACTION ENERGIES; INTERNAL ENERGIES; LIQUID WATER; POLARIZABLE MODEL; POLARIZABLE WATER MODELS; RADIAL DISTRIBUTION FUNCTIONS; SECOND GENERATION; WATER CLUSTER;

EID: 75749150144     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3276460     Document Type: Article
Times cited : (118)

References (68)
  • 2
    • 0029912748 scopus 로고    scopus 로고
    • Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids
    • DOI 10.1021/ja9621760, PII S0002786396021762
    • W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, J. Am. Chem. Soc. JACSAT 0002-7863 118, 11225 (1996). 10.1021/ja9621760 (Pubitemid 26399746)
    • (1996) Journal of the American Chemical Society , vol.118 , Issue.45 , pp. 11225-11236
    • Jorgensen, W.L.1    Maxwell, D.S.2    Tirado-Rives, J.3
  • 3
    • 0036890275 scopus 로고    scopus 로고
    • Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations
    • DOI 10.1002/jcc.10127
    • P. Ren and J. Ponder, J. Comput. Chem. JCCHDD 0192-8651 23, 1497 (2002). 10.1002/jcc.10127 (Pubitemid 35330852)
    • (2002) Journal of Computational Chemistry , vol.23 , Issue.16 , pp. 1497-1506
    • Ren, P.1    Ponder, J.W.2
  • 5
    • 33745165239 scopus 로고    scopus 로고
    • Development, validation, and applications of anisotropic polarizable molecular mechanics to study ligand and drug-receptor interactions
    • DOI 10.2174/138161206777585256
    • N. Gresh, Curr. Pharm. Des. CPDEFP 1381-6128 12, 2121 (2006). 10.2174/138161206777585256 (Pubitemid 43891408)
    • (2006) Current Pharmaceutical Design , vol.12 , Issue.17 , pp. 2121-2158
    • Gresh, N.1
  • 9
    • 36448999850 scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.468398
    • S. Rick, S. Stuart, and B. Berne, J. Chem. Phys. JCPSA6 0021-9606 101, 6141 (1994). 10.1063/1.468398
    • (1994) J. Chem. Phys. , vol.101 , pp. 6141
    • Rick, S.1    Stuart, S.2    Berne, B.3
  • 10
    • 0000651116 scopus 로고    scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.473820
    • L. X. Dang and T. -M. Chang, J. Chem. Phys. JCPSA6 0021-9606 106, 8149 (1997). 10.1063/1.473820
    • (1997) J. Chem. Phys. , vol.106 , pp. 8149
    • Dang, L.X.1    Chang, T.-M.2
  • 11
    • 0035155532 scopus 로고    scopus 로고
    • Diffusion constant of the TIP5P model of liquid water
    • DOI 10.1063/1.1329346
    • M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. JCPSA6 0021-9606 114, 363 (2001). 10.1063/1.1329346 (Pubitemid 32088390)
    • (2001) Journal of Chemical Physics , vol.114 , Issue.1 , pp. 363-366
    • Mahoney, M.W.1    Jorgensen, W.L.2
  • 12
    • 0037154332 scopus 로고    scopus 로고
    • Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2-R) form first principles
    • DOI 10.1063/1.1423942
    • C. J. Burnham and S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 116, 1500 (2002). 10.1063/1.1423942 (Pubitemid 34130008)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.4 , pp. 1500-1510
    • Burnham, C.J.1    Xantheas, S.S.2
  • 13
    • 0037899660 scopus 로고    scopus 로고
    • JPCBFK 1089-5647,. 10.1021/jp027815+
    • P. Ren and J. Ponder, J. Phys. Chem. B JPCBFK 1089-5647 107, 5933 (2003). 10.1021/jp027815+
    • (2003) J. Phys. Chem. B , vol.107 , pp. 5933
    • Ren, P.1    Ponder, J.2
  • 15
    • 29244471731 scopus 로고    scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.2121687
    • J. L. F. Abascal and C. Vega, J. Chem. Phys. JCPSA6 0021-9606 123, 234505 (2005). 10.1063/1.2121687
    • (2005) J. Chem. Phys. , vol.123 , pp. 234505
    • Abascal, J.L.F.1    Vega, C.2
  • 17
    • 30344482264 scopus 로고    scopus 로고
    • A polarizable model of water for molecular dynamics simulations of biomolecules
    • DOI 10.1016/j.cplett.2005.10.135, PII S0009261405017069
    • G. Lamoureux, E. Harder, I. Vorobyov, B. Roux, and A. MacKerell, Chem. Phys. Lett. CHPLBC 0009-2614 418, 245 (2006). 10.1016/j.cplett.2005.10.135 (Pubitemid 43063383)
    • (2006) Chemical Physics Letters , vol.418 , Issue.1-3 , pp. 245-249
    • Lamoureux, G.1    Harder, E.2    Vorobyov, I.V.3    Roux, B.4    MacKerell Jr., A.D.5
  • 18
    • 33847673546 scopus 로고    scopus 로고
    • Predictions of the properties of water from first principles
    • DOI 10.1126/science.1136371
    • R. Bukowski, K. Szalewicz, G. C. Groenenboom, and A. van der Avoird, Science SCIEAS 0036-8075 315, 1249 (2007). 10.1126/science.1136371 (Pubitemid 46364257)
    • (2007) Science , vol.315 , Issue.5816 , pp. 1249-1252
    • Bukowski, R.1    Szalewicz, K.2    Groenenboom, G.C.3    Van Der Avoird, A.4
  • 19
    • 38849123683 scopus 로고    scopus 로고
    • Comparison of models with distributed polarizable sites for describing water clusters
    • DOI 10.1080/00268970701620669, PII 788613112, A Special Issue in Honour of Professor Peter Pulay
    • A. Defusco, D. P. Schofield, and K. D. Jordan, Mol. Phys. MOPHAM 0026-8976 105, 2681 (2007). 10.1080/00268970701620669 (Pubitemid 351194982)
    • (2007) Molecular Physics , vol.105 , Issue.19-22 , pp. 2681-2696
    • Defusco, A.1    Schofield, D.P.2    Jordan, K.D.3
  • 20
    • 50249094328 scopus 로고    scopus 로고
    • JPCBFK 1089-5647,. 10.1021/jp8009468
    • R. Kumar and J. L. Skinner, J. Phys. Chem. B JPCBFK 1089-5647 112, 8311 (2008). 10.1021/jp8009468
    • (2008) J. Phys. Chem. B , vol.112 , pp. 8311
    • Kumar, R.1    Skinner, J.L.2
  • 22
    • 0000782351 scopus 로고    scopus 로고
    • JPCBFK 1089-5647,. 10.1021/jp993687m
    • B. Chen, J. Xing, and J. Siepmann, J. Phys. Chem. B JPCBFK 1089-5647 104, 2391 (2000). 10.1021/jp993687m
    • (2000) J. Phys. Chem. B , vol.104 , pp. 2391
    • Chen, B.1    Xing, J.2    Siepmann, J.3
  • 24
    • 25844474073 scopus 로고    scopus 로고
    • Accounting for polarization in molecular simulation
    • DOI 10.1016/j.cpc.2005.01.022, PII S0010465505003772
    • H. Yu and W. F. van Gunsteren, Comput. Phys. Commun. CPHCBZ 0010-4655 172, 69 (2005). 10.1016/j.cpc.2005.01.022 (Pubitemid 41400670)
    • (2005) Computer Physics Communications , vol.172 , Issue.2 , pp. 69-85
    • Yu, H.1    Van Gunsteren, W.F.2
  • 26
    • 49449089306 scopus 로고    scopus 로고
    • SCIEAS 0036-8075,. 10.1126/science.1158006
    • A. J. Stone, Science SCIEAS 0036-8075 321, 787 (2008). 10.1126/science.1158006
    • (2008) Science , vol.321 , pp. 787
    • Stone, A.J.1
  • 27
    • 0033532280 scopus 로고    scopus 로고
    • Spectroscopic determination of the water pair potential
    • DOI 10.1126/science.284.5416.945
    • R. Fellers, C. Leforestier, L. Braly, M. Brown, and R. Saykally, Science SCIEAS 0036-8075 284, 945 (1999). 10.1126/science.284.5416.945 (Pubitemid 29288429)
    • (1999) Science , vol.284 , Issue.5416 , pp. 945-948
    • Fellers, R.S.1    Leforestier, C.2    Braly, L.B.3    Brown, M.C.4    Saykally, R.J.5
  • 28
    • 10844297342 scopus 로고    scopus 로고
    • Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice
    • DOI 10.1063/1.1805516
    • H. Yu and W. van Gunsteren, J. Chem. Phys. JCPSA6 0021-9606 121, 9549 (2004). 10.1063/1.1805516 (Pubitemid 40001719)
    • (2004) Journal of Chemical Physics , vol.121 , Issue.19 , pp. 9549-9564
    • Yu, H.1    Van Gunsteren, W.F.2
  • 29
    • 47849099910 scopus 로고    scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.2948966
    • P. K. Mankoo and T. Keyes, J. Chem. Phys. JCPSA6 0021-9606 129, 034504 (2008). 10.1063/1.2948966
    • (2008) J. Chem. Phys. , vol.129 , pp. 034504
    • Mankoo, P.K.1    Keyes, T.2
  • 34
    • 67649289508 scopus 로고    scopus 로고
    • CHPLBC 0009-2614,. 10.1016/j.cplett.2009.05.059
    • T. H. Choi and K. D. Jordan, Chem. Phys. Lett. CHPLBC 0009-2614 475, 293 (2009). 10.1016/j.cplett.2009.05.059
    • (2009) Chem. Phys. Lett. , vol.475 , pp. 293
    • Choi, T.H.1    Jordan, K.D.2
  • 35
    • 0037155398 scopus 로고    scopus 로고
    • Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface
    • DOI 10.1063/1.1447904
    • C. J. Burnham and S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 116, 5115 (2002). 10.1063/1.1447904 (Pubitemid 34923870)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.12 , pp. 5115-5124
    • Burnham, C.J.1    Xantheas, S.S.2
  • 36
    • 33645689578 scopus 로고    scopus 로고
    • JPCAFH 1089-5639,. 10.1021/jp056477k
    • G. Fanourgakis and S. Xantheas, J. Phys. Chem. A JPCAFH 1089-5639 110, 4100 (2006). 10.1021/jp056477k
    • (2006) J. Phys. Chem. A , vol.110 , pp. 4100
    • Fanourgakis, G.1    Xantheas, S.2
  • 37
    • 0000161809 scopus 로고
    • CMPHC2 0301-0104,. 10.1016/0301-0104(81)85176-2
    • B. T. Thole, Chem. Phys. CMPHC2 0301-0104 59, 341 (1981). 10.1016/0301-0104(81)85176-2
    • (1981) Chem. Phys. , vol.59 , pp. 341
    • Thole, B.T.1
  • 44
  • 49
    • 84947640036 scopus 로고
    • MOPHAM 0026-8976,. 10.1080/00268978500102891
    • A. J. Stone and M. Alderton, Mol. Phys. MOPHAM 0026-8976 56, 1047 (1985). 10.1080/00268978500102891
    • (1985) Mol. Phys. , vol.56 , pp. 1047
    • Stone, A.J.1    Alderton, M.2
  • 50
    • 75749112887 scopus 로고    scopus 로고
    • JCPSA6 0021-9606.
    • A. Stone, J. Chem. Phys. JCPSA6 0021-9606 1, 1128 (2005).
    • (2005) J. Chem. Phys. , vol.1 , pp. 1128
    • Stone, A.1
  • 51
    • 33746614482 scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.456153
    • T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 90, 1007 (1989). 10.1063/1.456153
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007
    • Dunning Jr., T.H.1
  • 54
    • 36549091857 scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.447150
    • K. T. Tang and J. P. Toennies, J. Chem. Phys. JCPSA6 0021-9606 80, 3726 (1984). 10.1063/1.447150
    • (1984) J. Chem. Phys. , vol.80 , pp. 3726
    • Tang, K.T.1    Toennies, J.P.2
  • 55
    • 33750155094 scopus 로고    scopus 로고
    • Third-order interactions in symmetry-adapted perturbation theory
    • DOI 10.1063/1.2358353
    • K. Patkowski, K. Szalewicz, and B. Jeziorski, J. Chem. Phys. JCPSA6 0021-9606 125, 154107 (2006). 10.1063/1.2358353 (Pubitemid 44601781)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.15 , pp. 154107
    • Patkowski, K.1    Szalewicz, K.2    Jeziorski, B.3
  • 56
    • 84890021933 scopus 로고
    • MOPHAM 0026-8976,. 10.1080/00268977000101561
    • S. F. Boys and F. Bernardi, Mol. Phys. MOPHAM 0026-8976 19, 553 (1970). 10.1080/00268977000101561
    • (1970) Mol. Phys. , vol.19 , pp. 553
    • Boys, S.F.1    Bernardi, F.2
  • 58
    • 33749596551 scopus 로고    scopus 로고
    • 21 cluster: Application of an n-body decomposition procedure
    • DOI 10.1021/jp056416m
    • J. Cui, H. Liu, and K. D. Jordan, J. Phys. Chem. B JPCBFK 1089-5647 110, 18872 (2006). 10.1021/jp056416m (Pubitemid 44547270)
    • (2006) Journal of Physical Chemistry B , vol.110 , Issue.38 , pp. 18872-18878
    • Cui, J.1    Liu, H.2    Jordan, K.D.3
  • 60
    • 75749108232 scopus 로고    scopus 로고
    • MOLPRO, version 2006.1, a package of ab initio programs, see.
    • H. -J. Werner, P. J. Knowles, R. Lindh, MOLPRO, version 2006.1, a package of ab initio programs, 2006, see http://www.molpro.net.
    • (2006)
    • Werner, H.-J.1    Knowles, P.J.2    Lindh, R.3
  • 63
    • 84977266737 scopus 로고
    • ANPYA2 0003-3804,. 10.1002/and19213690304
    • P. P. Ewald, Ann. Phys. ANPYA2 0003-3804 369, 253 (1921). 10.1002/andp.19213690304
    • (1921) Ann. Phys. , vol.369 , pp. 253
    • Ewald, P.P.1
  • 64
    • 34547648534 scopus 로고    scopus 로고
    • Liquid water simulation: A critical examination of cutoff length
    • DOI 10.1063/1.2198208
    • Y. Yonetani, J. Chem. Phys. JCPSA6 0021-9606 124, 204501 (2006). 10.1063/1.2198208 (Pubitemid 43838623)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.20 , pp. 204501
    • Yonetani, Y.1
  • 65
    • 39749138302 scopus 로고    scopus 로고
    • Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water
    • DOI 10.1063/1.2837299
    • G. S. Fanourgakis and S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 128, 074506 (2008). 10.1063/1.2837299 (Pubitemid 351304958)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.7 , pp. 074506
    • Fanourgakis, G.S.1    Xantheas, S.S.2
  • 66
    • 0034662899 scopus 로고    scopus 로고
    • CMPHC2 0301-0104,. 10.1016/S0301-0104(00)00179-8
    • A. K. Soper, Chem. Phys. CMPHC2 0301-0104 258, 121 (2000). 10.1016/S0301-0104(00)00179-8
    • (2000) Chem. Phys. , vol.258 , pp. 121
    • Soper, A.K.1
  • 68
    • 0001068478 scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.434794
    • W. F. Murphy, J. Chem. Phys. JCPSA6 0021-9606 67, 5877 (1977). 10.1063/1.434794
    • (1977) J. Chem. Phys. , vol.67 , pp. 5877
    • Murphy, W.F.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.