Mistakes to avoid in applying and optimizing free-energy perturbation calculations.

被引：0

作者：

Kofke, DA ^{[1
]}

Lu, ND ^{[1
]}

机构：

[1] SUNY Buffalo, Dept Chem Engn, Buffalo, NY 14260 USA

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2000年 / 219卷

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

153-COMP

引用

页码：U611 / U611

页数：1

共 50 条

[41] 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
[42] Protein force field parameterization by free energy calculations.
Guvench, G
Brooks, CL
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 227 : U1010 - U1010
[43] FREE-ENERGY PERTURBATION SIMULATIONS OF THE INHIBITION OF THERMOLYSIN - PREDICTION OF THE FREE-ENERGY OF BINDING OF A NEW INHIBITOR
MERZ, KM
KOLLMAN, PA
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (15) : 5649 - 5658
[44] Free energy calculations. The long and winding gilded road
Chipot, C
Pearlman, DA
[J]. MOLECULAR SIMULATION, 2002, 28 (1-2) : 1 - 12
[45] FREE-ENERGY PERTURBATION CALCULATIONS ON BINDING AND CATALYSIS AFTER MUTATING THREONINE-220 IN SUBTILISIN
MIZUSHIMA, N
SPELLMEYER, D
HIRONO, S
PEARLMAN, D
KOLLMAN, P
[J]. JOURNAL OF BIOLOGICAL CHEMISTRY, 1991, 266 (18) : 11801 - 11809
[46] FREE-ENERGY PERTURBATION CALCULATIONS ON BINDING AND CATALYSIS AFTER MUTATING ASN-155 IN SUBTILISIN
RAO, SN
SINGH, UC
BASH, PA
KOLLMAN, PA
[J]. NATURE, 1987, 328 (6130) : 551 - 554
[47] 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
[48] FREE-ENERGY AND ENTROPY CALCULATIONS IN HYDRODYNAMIC DISPERSION
CASE, CM
CARNAHAN, CL
[J]. TRANSACTIONS-AMERICAN GEOPHYSICAL UNION, 1973, 54 (11): : 1085 - 1085
[49] A COMPARISON OF ALTERNATIVE APPROACHES TO FREE-ENERGY CALCULATIONS
PEARLMAN, DA
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (05): : 1487 - 1493
[50] Practical Aspects of Free-Energy Calculations: A Review
Hansen, Niels
van Gunsteren, Wilfred F.
[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (07) : 2632 - 2647

← 1 2 3 4 5 →