Computational approaches to molecular recognition

被引：109

作者：

Lamb, ML ^{[1
]}

Jorgensen, WL ^{[1
]}

机构：

[1] Yale Univ, Dept Chem, New Haven, CT 06520 USA

来源：

CURRENT OPINION IN CHEMICAL BIOLOGY | 1997年 / 1卷 / 04期

基金：

美国国家卫生研究院;

关键词：

D O I：

10.1016/S1367-5931(97)80038-5

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：

Recent advances in the computation of free energies have facilitated the understanding of host-guest and protein-ligand recognition. Rigorous perturbation methods have been assessed and expanded, and more approximate techniques have been developed that allow faster treatment of diverse systems.

引用

页码：449 / 457

页数：9

共 83 条

[1] AJAY MMA, 1995, J MED CHEM, V38, P4953
[2] Self-assembly of [n]rotaxanes bearing dendritic stoppers
Amabilino, DB
Ashton, PR
Balzani, V
Brown, CL
Credi, A
Frechet, JMJ
Leon, JW
Raymo, FM
Spencer, N
Stoddart, JF
Venturi, M
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118 (48) : 12012 - 12020
[3] The determinants of pK(a)s in proteins
Antosiewicz, J
McCammon, JA
Gilson, MK
[J]. BIOCHEMISTRY, 1996, 35 (24) : 7819 - 7833
[4] AQVIST J, 1995, J BIOL CHEM, V270, P9978
[5] Aqvist J, 1996, J COMPUT CHEM, V17, P1587, DOI 10.1002/(SICI)1096-987X(19961115)17:14<1587::AID-JCC1>3.0.CO
[6] 2-H
[7] NEW METHOD FOR PREDICTING BINDING-AFFINITY IN COMPUTER-AIDED DRUG DESIGN
AQVIST, J
MEDINA, C
SAMUELSSON, JE
[J]. PROTEIN ENGINEERING, 1994, 7 (03): : 385 - 391
[8] On the validity of electrostatic linear response in polar solvents
Aqvist, J
Hansson, T
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (22) : 9512 - 9521
[9] Accurate ab initio quantum chemical determination of the relative energetics of peptide conformations and assessment of empirical force fields
Beachy, MD
Chasman, D
Murphy, RB
Halgren, TA
Friesner, RA
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (25) : 5908 - 5920
[10] Beroza P, 1996, J COMPUT CHEM, V17, P1229, DOI 10.1002/(SICI)1096-987X(19960730)17:10<1229::AID-JCC4>3.0.CO

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