USE OF MOLECULAR-DYNAMICS AND FREE-ENERGY PERTURBATION CALCULATIONS IN ANTI-HUMAN-IMMUNODEFICIENCY-VIRUS DRUG DESIGN

被引：0
|
作者：
MCCARRICK, MA
KOLLMAN, P
机构：
来源：
RETROVIRAL PROTEASES | 1994年 / 241卷
关键词：
D O I：
暂无
中图分类号：
Q5 [生物化学];
学科分类号：
071010 ; 081704 ;
摘要：
引用
收藏
页码：370 / 384
页数：15
相关论文
共 50 条
  • [1] FREE-ENERGY PERTURBATION, MOLECULAR-DYNAMICS, AND HENRYS LAW
    SHATTUCK, TW
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 490 - CHED
  • [2] MOLECULAR-DYNAMICS FREE-ENERGY PERTURBATION CALCULATIONS - INFLUENCE OF NONBONDED PARAMETERS ON THE FREE-ENERGY OF HYDRATION OF CHARGED AND NEUTRAL SPECIES
    CHIPOT, C
    MILLOT, C
    MAIGRET, B
    KOLLMAN, PA
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (44): : 11362 - 11372
  • [3] INSIGHT INTO THE SPECIFICITY OF THYMIDYLATE SYNTHASE FROM MOLECULAR-DYNAMICS AND FREE-ENERGY PERTURBATION CALCULATIONS
    RASTELLI, G
    THOMAS, B
    KOLLMAN, PA
    SANTI, DV
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (27) : 7213 - 7227
  • [4] MOLECULAR-DYNAMICS AND FREE-ENERGY PERTURBATION CALCULATIONS - WHAT ROLE DO THEY PLAY IN COMPUTER-ASSISTED MOLECULAR DESIGN
    KOLLMAN, P
    [J]. FASEB JOURNAL, 1995, 9 (06): : A1253 - A1253
  • [5] ABSOLUTE AND RELATIVE BINDING FREE-ENERGY CALCULATIONS OF THE INTERACTION OF BIOTIN AND ITS ANALOGS WITH STREPTAVIDIN USING MOLECULAR-DYNAMICS FREE-ENERGY PERTURBATION APPROACHES
    MIYAMOTO, S
    KOLLMAN, PA
    [J]. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 1993, 16 (03) : 226 - 245
  • [6] MOLECULAR-DYNAMICS CALCULATION OF FREE-ENERGY
    LUTSKO, JF
    WOLF, D
    YIP, S
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (10): : 6525 - 6528
  • [7] Optimization of azoles as anti-human immunodeficiency virus agents guided by free-energy calculations
    Zeevaart, Jacob G.
    Wang, Ligong
    Thakur, Vinay V.
    Leung, Cheryl S.
    Tirado-Rives, Julian
    Bailey, Christopher M.
    Domaoal, Robert A.
    Anderson, Karen S.
    Jorgensen, William L.
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2008, 130 (29) : 9492 - 9499
  • [8] APPLICATION OF MOLECULAR-DYNAMICS (MD) AND FREE-ENERGY SIMULATIONS (FES) TO PROBLEMS OF PROTEIN AND DRUG DESIGN
    TROPSHA, A
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1993, 206 : 93 - COMP
  • [9] MOLECULAR-DYNAMICS AND FREE-ENERGY PERTURBATION CALCULATIONS ON THE MUTATION OF TYROSINE-45 TO TRYPTOPHAN IN RIBONUCLEASE-T-1
    AMISAKI, T
    HAKOSHIMA, T
    TOMITA, K
    NISHIAWA, S
    UESUGI, S
    OHTSUKA, E
    IKEHARA, M
    YONEDA, S
    KITAMURA, K
    [J]. CHEMICAL & PHARMACEUTICAL BULLETIN, 1992, 40 (05) : 1303 - 1308
  • [10] MOLECULAR-DYNAMICS FREE-ENERGY CALCULATION IN 4 DIMENSIONS
    BEUTLER, TC
    VANGUNSTEREN, WF
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (02): : 1417 - 1422
12345