A new class of models for computing receptor-ligand binding affinities

被引：60

作者：

Gilson, MK

Given, JA

Head, MS

机构：

[1] Ctr. for Adv. Res. in Biotechnology, Natl. Inst. of Std. and Technology, Rockville, MD 20850

来源：

CHEMISTRY & BIOLOGY | 1997年 / 4卷 / 02期

关键词：

D O I：

10.1016/S1074-5521(97)90251-9

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Models for predicting the binding affinities of molecules in solution are either very detailed, making them computationally intensive and hard to test, or very simple, and thus less informative than one might wish. A new class of models that focus on the predominant states of the binding molecules promise to capture the essential physics of binding at modest computational cost.

引用

页码：87 / 92

页数：6

共 82 条

[11] FINITE REPRESENTATION OF AN INFINITE BULK SYSTEM - SOLVENT BOUNDARY POTENTIAL FOR COMPUTER-SIMULATIONS
BEGLOV, D
ROUX, B
[J]. JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (12) : 9050 - 9063
[12] FREE-ENERGY VIA MOLECULAR SIMULATION - APPLICATIONS TO CHEMICAL AND BIOMOLECULAR SYSTEMS
BEVERIDGE, DL
DICAPUA, FM
[J]. ANNUAL REVIEW OF BIOPHYSICS AND BIOPHYSICAL CHEMISTRY, 1989, 18 : 431 - 492
[13] THE DEVELOPMENT OF A SIMPLE EMPIRICAL SCORING FUNCTION TO ESTIMATE THE BINDING CONSTANT FOR A PROTEIN LIGAND COMPLEX OF KNOWN 3-DIMENSIONAL STRUCTURE
BOHM, HJ
[J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1994, 8 (03) : 243 - 256
[14] CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS
BROOKS, BR
BRUCCOLERI, RE
OLAFSON, BD
STATES, DJ
SWAMINATHAN, S
KARPLUS, M
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (02) : 187 - 217
[15] PRINCIPLES OF PROTEIN-PROTEIN RECOGNITION
CHOTHIA, C
JANIN, J
[J]. NATURE, 1975, 256 (5520) : 705 - 708
[16] CRAMER CJ, 1995, REV COMPUTATIONAL CH, V6, P1, DOI DOI 10.1002/9780470125830.CH1
[17] THE INDUCIBLE MULTIPOLE SOLVATION MODEL - A NEW MODEL FOR SOLVATION EFFECTS ON SOLUTE ELECTROSTATICS
DAVIS, ME
[J]. JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (07) : 5149 - 5159
[18] Deem MW, 1996, MOL PHYS, V87, P1245, DOI 10.1080/00268979650026785
[19] Improving the continuum dielectric approach to calculating pK(a)s of ionizable groups in proteins
Demchuk, E
Wade, RC
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (43) : 17373 - 17387
[20] A CONCERTED ROTATION ALGORITHM FOR ATOMISTIC MONTE-CARLO SIMULATION OF POLYMER MELTS AND GLASSES
DODD, LR
BOONE, TD
THEODOROU, DN
[J]. MOLECULAR PHYSICS, 1993, 78 (04) : 961 - 996

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