Rapid screening of binding affinities:: Application of the λ-dynamics method to a trypsin-inhibitor system

被引：39

作者：

Guo, ZY ^{[1
]}

Brooks, CL ^{[1
]}

机构：

[1] Scripps Res Inst, Dept Mol Biol, La Jolla, CA 92037 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1998年 / 120卷 / 08期

关键词：

D O I：

10.1021/ja973418e

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

[No abstract available]

引用

页码：1920 / 1921

页数：2

共 15 条

[1] MOLECULAR-DYNAMICS SIMULATIONS AT CONSTANT PRESSURE AND-OR TEMPERATURE [J].

ANDERSEN, HC .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (04) :2384-2393

[2]

BEVERIDGE DL, 1989, ANNU REV BIOPHYS BIO, V92, P18

[3] Solvation free energies of peptides: Comparison of approximate continuum solvation models with accurate solution of the Poisson-Boltzmann equation [J].

Edinger, SR ;

Cortis, C ;

Shenkin, PS ;

Friesner, RA .

JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (07) :1190-1197

[4] ENHANCED SAMPLING IN MOLECULAR-DYNAMICS - USE OF THE TIME-DEPENDENT HARTREE APPROXIMATION FOR A SIMULATION OF CARBON-MONOXIDE DIFFUSION THROUGH MYOGLOBIN [J].

ELBER, R ;

KARPLUS, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (25) :9161-9175

[5] PROTEIN DRUG-INTERACTIONS - CHARACTERIZATION OF INHIBITOR BINDING IN COMPLEXES OF DHFR WITH TRIMETHOPRIM AND RELATED DERIVATIVES [J].

FLEISCHMAN, SH ;

BROOKS, CL .

PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1990, 7 (01) :52-61

[6]

GUO Z, IN PRESS J PHYS CHEM

[7] PAIRWISE SOLUTE DESCREENING OF SOLUTE CHARGES FROM A DIELECTRIC MEDIUM [J].

HAWKINS, GD ;

CRAMER, CJ ;

TRUHLAR, DG .

CHEMICAL PHYSICS LETTERS, 1995, 246 (1-2) :122-129

[8]

KLAPPER I, 1986, Proteins Structure Function and Genetics, V1, P47, DOI 10.1002/prot.340010109

[9] FREE-ENERGY CALCULATIONS - APPLICATIONS TO CHEMICAL AND BIOCHEMICAL PHENOMENA [J].

KOLLMAN, P .

CHEMICAL REVIEWS, 1993, 93 (07) :2395-2417

[10] lambda-Dynamics: A new approach to free energy calculations [J].

Kong, XJ ;

Brooks, CL .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (06) :2414-2423

← 1 2 →