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Volumn 11, Issue 2, 2001, Pages 236-242

Polarizable force fields

Author keywords

[No Author keywords available]

Indexed keywords

METALLOPROTEIN; PEPTIDE; PROTEIN; WATER;

EID: 0035312821     PISSN: 0959440X     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0959-440X(00)00196-2     Document Type: Review
Times cited : (466)

References (57)
  • 4
    • 0001398008 scopus 로고    scopus 로고
    • How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules
    • (2000) J Comput Chem , vol.21 , pp. 1049-1074
    • Wang, J.1    Cieplack, P.2    Kollman, P.A.3
  • 5
    • 0001242234 scopus 로고    scopus 로고
    • MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries
    • (1999) J Comput Chem , vol.19 , pp. 730-748
    • Halgren, T.A.1
  • 8
    • 49349136633 scopus 로고
    • N-particle dynamics of polarizable Stockmayer-type molecules
    • (1977) J Comput Phys , vol.24 , pp. 361-371
    • Vesely, F.1
  • 15
    • 33645724429 scopus 로고
    • Structure and properties of neat liquids using nonadditive molecular mechanics: Water, methanol, and N-methylacetamide
    • (1995) J Phys Chem , vol.99 , pp. 6208-6219
    • Caldwell, J.W.1    Kollman, P.A.2
  • 17
    • 0001346376 scopus 로고    scopus 로고
    • Engineering a simple polarizable model for the molecular simulation of water applicable over wide ranges of state conditions
    • (1996) J Chem Phys , vol.105 , pp. 8274-8281
    • Chialvo, A.A.1    Cummings, P.T.2
  • 19
    • 0000651116 scopus 로고    scopus 로고
    • Molecular dynamics study of water clusters, liquid, and liquid-vapor interface of water with many-body potentials
    • (1997) J Chem Phys , vol.106 , pp. 8149-8159
    • Dang, L.X.1    Chang, T.-M.2
  • 24
    • 0032607258 scopus 로고    scopus 로고
    • Comparison of different water models from ambient to supercritical conditions: A Monte Carlo simulation and molecular Ornstein-Zernike study
    • (1999) J Chem Phys , vol.110 , pp. 8019-8031
    • Jedlovsky, P.1    Richardi, J.2
  • 26
    • 0000020246 scopus 로고    scopus 로고
    • A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
    • (2000) J Chem Phys , vol.112 , pp. 8910-8922
    • Mahoney, M.W.1    Jorgensen, W.L.2
  • 28
    • 36448998586 scopus 로고
    • Hydrogen bonding and the static dielectric constant in liquid water
    • (1991) J Chem Phys , vol.95 , pp. 6762-6769
    • Sprik, M.1
  • 30
    • 0000826118 scopus 로고    scopus 로고
    • Intermolecular interactions of liquid dichloromethane and equilibrium properties of liquid-vapor and liquid-liquid interfaces: A molecular dynamics study
    • (1999) J Chem Phys , vol.110 , pp. 10113-10122
    • Dang, L.X.1
  • 31
    • 0000449654 scopus 로고    scopus 로고
    • Molecular dynamics simulations of CCl4-H2O liquid-liquid interface with polarizable potential models
    • (1996) J Chem Phys , vol.104 , pp. 6772-6783
    • Chang, T.-M.1    Dang, L.X.2
  • 32
    • 0000947193 scopus 로고    scopus 로고
    • Characterization of water octamer, decamer, and iodine-water interactions using molecular dynamics techniques
    • (1999) J Chem Phys , vol.110 , pp. 1526-1532
    • Dang, L.X.1
  • 33
    • 0347652674 scopus 로고    scopus 로고
    • Computer simulation studies of ion transport across a liquid/liquid interface
    • (1999) J Phys Chem B , vol.103 , pp. 8195-8200
    • Dang, L.X.1
  • 34
    • 0034636565 scopus 로고    scopus 로고
    • Molecular dynamics study of water-benzene interactions at the liquid/vapor interface of water
    • (2000) J Phys Chem B , vol.104 , pp. 4403-4407
    • Dang, L.X.1    Feller, D.2
  • 45
    • 0033198697 scopus 로고    scopus 로고
    • Critical role of anisotropy for the dimerization energies of two protein-protein recognition motifs: Cis-N-methylacetamide versus a beta-sheet conformer of alanine dipeptide. A joint ab initio, density functional theory, and molecular mechanics investigation
    • (1999) J Am Chem Soc , vol.121 , pp. 7885-7894
    • Gresh, N.1    Guo, H.2    Salahub, D.R.3    Roques, B.P.4    Kafafi, S.A.5
  • 48
    • 84986440367 scopus 로고
    • 2+ binding to a series of biologically relevant ligands: A molecular mechanics investigation grounded on ab initio self-consistent field supermolecule computations
    • (1995) J Comput Chem , vol.16 , pp. 856-882
    • Gresh, N.1
  • 49
    • 0001170423 scopus 로고    scopus 로고
    • 2+ to biologically relevant ligands: Combined ab initio SCF supermolecule and molecular mechanics investigation
    • (1996) J Comput Chem , vol.17 , pp. 1481-1495
    • Gresh, N.1    Garmer, D.R.2
  • 52
    • 0000437958 scopus 로고    scopus 로고
    • 2+ with guanine, adenine, and the guanine-cytosine and adenine-thymine base pairs. Structures and energies characterized by polarizable molecular mechanics and ab initio calculations
    • (1999) J Phys Chem B , vol.103 , pp. 11415-11427
    • Gresh, N.1    Sponer, J.2
  • 55
    • 0037943839 scopus 로고
    • Frozen fragment reduced variational space analysis of hydrogen bonding interactions. Application to the water dimer
    • (1987) Chem Phys Lett , vol.139 , pp. 15-20
    • Stevens, W.J.1    Fink, W.H.2
  • 57
    • 0031081157 scopus 로고    scopus 로고
    • 231 → Ala mutation on the relative affinities of the thiolate verses phosphoramidate inhibitors - A model theoretical investigation incorporating a continuum reaction field hydration model
    • (1997) Biopolymers , vol.41 , pp. 145-164
    • Gresh, N.1    Roques, B.-P.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.