Computational methods to predict binding free energy in ligand-receptor complexes

被引:225
作者
Ajay
Murcko, MA
机构
[1] Vertex Pharmaceuticals Incorporated, Cambridge, Massachusetts 02139-4211
关键词
D O I
10.1021/jm00026a001
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
[No abstract available]
引用
收藏
页码:4953 / 4967
页数:15
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共 90 条
  • [21] THE ENTROPIC COST OF BOUND WATER IN CRYSTALS AND BIOMOLECULES
    DUNITZ, JD
    [J]. SCIENCE, 1994, 264 (5159) : 670 - 670
  • [22] ENTROPY ESTIMATION FROM SIMULATIONS OF NON-DIFFUSIVE SYSTEMS
    EDHOLM, O
    BERENDSEN, HJC
    [J]. MOLECULAR PHYSICS, 1984, 51 (04) : 1011 - 1028
  • [23] SOLVATION ENERGY IN PROTEIN FOLDING AND BINDING
    EISENBERG, D
    MCLACHLAN, AD
    [J]. NATURE, 1986, 319 (6050) : 199 - 203
  • [24] FAUCHERE JL, 1983, EUR J MED CHEM, V18, P369
  • [25] THE PRICE OF LOST FREEDOM - ENTROPY OF BIMOLECULAR COMPLEX-FORMATION
    FINKELSTEIN, AV
    JANIN, J
    [J]. PROTEIN ENGINEERING, 1989, 3 (01): : 1 - 3
  • [26] GROOTENHUIS PDJ, 1994, NATO ADV SCI INST SE, V426, P137
  • [27] Hansch C.P., 1990, COMPREHENSIVE MED CH
  • [28] HEAD RD, 1995, VALIDATE NEW METHOD
  • [29] DIFFERENTIAL HELIX PROPENSITY OF SMALL APOLAR SIDE-CHAINS STUDIED BY MOLECULAR-DYNAMICS SIMULATIONS
    HERMANS, J
    ANDERSON, AG
    YUN, RH
    [J]. BIOCHEMISTRY, 1992, 31 (24) : 5646 - 5653
  • [30] HILL TL, 1987, STATISTICAL MECHANIC