APPLICATION OF THE QUANTUM-MECHANICS AND FREE-ENERGY PERTURBATION-METHODS TO STUDY MOLECULAR PROCESSES

被引：0

作者：

CIEPLAK, P ^{[1
]}

SINGH, UC ^{[1
]}

KOLLMAN, PA ^{[1
]}

机构：

[1] UNIV CALIF SAN FRANCISCO, SCH PHARM, DEPT PHARMACEUT CHEM, SAN FRANCISCO, CA 94143 USA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1987年

关键词：

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

页码：65 / 74

页数：10

共 50 条

[41] A THEORETICAL-EXAMINATION OF SOLVATOCHROMISM AND SOLUTE SOLVENT STRUCTURING IN SIMPLE ALKYL CARBONYL-COMPOUNDS - SIMULATIONS USING STATISTICAL MECHANICAL FREE-ENERGY PERTURBATION-METHODS
DEBOLT, SE
KOLLMAN, PA
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (21) : 7515 - 7524
[42] Mayer sampling: Calculation of cluster integrals using free-energy perturbation methods
Singh, JK
Kofke, DA
PHYSICAL REVIEW LETTERS, 2004, 92 (22) : 220601 - 1
[43] CALCULATION OF FREE-ENERGY SURFACES USING THE METHODS OF THERMODYNAMIC PERTURBATION-THEORY
TOBIAS, DJ
BROOKS, CL
CHEMICAL PHYSICS LETTERS, 1987, 142 (06) : 472 - 476
[44] MOLECULAR SIMULATION OF ALKYL BORONIC ACIDS - MOLECULAR MECHANICS AND SOLVATION FREE-ENERGY CALCULATIONS
CHEN, XN
BARTOLOTTI, L
ISHAQ, K
TROPSHA, A
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1994, 15 (03) : 333 - 345
[45] INCLUSION OF SOLVATION FREE-ENERGY WITH MOLECULAR MECHANICS ENERGY - ALANYL DIPEPTIDE AS A TEST CASE
SCHIFFER, CA
CALDWELL, JW
STROUD, RM
KOLLMAN, PA
PROTEIN SCIENCE, 1992, 1 (03) : 396 - 400
[46] APPLICATION OF QUANTUM-MECHANICS TO STUDY ON ACTION MECHANISM OF SOME ANTITHYROID COMPOUNDS
GOUDARD, L
OZIAS, Y
COMPTES RENDUS HEBDOMADAIRES DES SEANCES DE L ACADEMIE DES SCIENCES SERIE D, 1973, 276 (13): : 2085 - 2087
[47] Thrombin inhibition by novel benzamidine derivatives: A free-energy perturbation study
Guimaraes, CRW
de Alencastro, RB
JOURNAL OF MEDICINAL CHEMISTRY, 2002, 45 (23) : 4995 - 5004
[48] A FREE-ENERGY PERTURBATION STUDY OF SOLVATION IN METHANOL AND DIMETHYL-SULFOXIDE
RAO, BG
SINGH, UC
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (10) : 3803 - 3811
[49] A FREE-ENERGY PERTURBATION STUDY OF SOLVATION IN HYDRAZINE AND CARBON-TETRACHLORIDE
RAO, BG
SINGH, UC
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (12) : 4381 - 4389
[50] Free Energy Methods for the Description of Molecular Processes
Chipot, Christophe
ANNUAL REVIEW OF BIOPHYSICS, 2023, 52 : 113 - 138

← 1 2 3 4 5 →