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

被引：226
作者：
Ajay
Murcko, MA
机构：
[1] Vertex Pharmaceuticals Incorporated, Cambridge, Massachusetts 02139-4211
来源：
JOURNAL OF MEDICINAL CHEMISTRY | 1995年 / 38卷 / 26期
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
[11]  
BRYAN WP, 1994, SCIENCE, V266, P1726
[12]   CATION-PI INTERACTIONS - NONADDITIVE EFFECTS ARE CRITICAL IN THEIR ACCURATE REPRESENTATION [J].
CALDWELL, JW ;
KOLLMAN, PA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (14) :4177-4178
[13]   SOLVATION - EFFECTS OF MOLECULAR-SIZE AND SHAPE [J].
CHAN, HS ;
DILL, KA .
JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (08) :7007-7026
[14]   PRINCIPLES OF PROTEIN-PROTEIN RECOGNITION [J].
CHOTHIA, C ;
JANIN, J .
NATURE, 1975, 256 (5520) :705-708
[15]  
Connelly Patrick R., 1994, Current Opinion in Biotechnology, V5, P381, DOI 10.1016/0958-1669(94)90046-9
[16]   HYDROPHOBICITY SCALES AND COMPUTATIONAL TECHNIQUES FOR DETECTING AMPHIPATHIC STRUCTURES IN PROTEINS [J].
CORNETTE, JL ;
CEASE, KB ;
MARGALIT, H ;
SPOUGE, JL ;
BERZOFSKY, JA ;
DELISI, C .
JOURNAL OF MOLECULAR BIOLOGY, 1987, 195 (03) :659-685
[17]   AM1-SM2 AND PM3-SM3 PARAMETERIZED SCF SOLVATION MODELS FOR FREE-ENERGIES IN AQUEOUS-SOLUTION [J].
CRAMER, CJ ;
TRUHLAR, DG .
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1992, 6 (06) :629-666
[18]   SIDE-CHAIN ENTROPY OPPOSES ALPHA-HELIX FORMATION BUT RATIONALIZES EXPERIMENTALLY DETERMINED HELIX-FORMING PROPENSITIES [J].
CREAMER, TP ;
ROSE, GD .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1992, 89 (13) :5937-5941
[19]  
de Heer J., 1986, PHENOMENOLOGICAL THE
[20]   DOMINANT FORCES IN PROTEIN FOLDING [J].
DILL, KA .
BIOCHEMISTRY, 1990, 29 (31) :7133-7155
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