ELECTROSTATICS AND DIFFUSION OF MOLECULES IN SOLUTION - SIMULATIONS WITH THE UNIVERSITY-OF-HOUSTON BROWNIAN DYNAMICS PROGRAM

被引：582

作者：

MADURA, JD

BRIGGS, JM

WADE, RC

DAVIS, ME

LUTY, BA

ILIN, A

ANTOSIEWICZ, J

GILSON, MK

BAGHERI, B

SCOTT, LR

MCCAMMON, JA

机构：

[1] UNIV CALIF SAN DIEGO,DEPT CHEM & BIOCHEM,SAN DIEGO,CA 92093

[2] UNIV CALIF SAN DIEGO,DEPT PHARMACOL,SAN DIEGO,CA 92093

[3] EUROPEAN MOLEC BIOL LAB,D-69012 HEIDELBERG,GERMANY

[4] BRISTOL MYERS SQUIBB PHARMACEUT RES INST,PRINCETON,NJ 08543

[5] ETH ZURICH,PHYS CHEM LAB,CH-8092 ZURICH,SWITZERLAND

[6] UNIV HOUSTON,DEPT MATH,HOUSTON,TX 77204

[7] NIST,CTR ADV RES BIOTECHNOL,ROCKVILLE,MD 20850

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1995年 / 91卷 / 1-3期

基金：

美国国家科学基金会; 美国国家卫生研究院;

关键词：

BROWNIAN DYNAMICS; POISSON-BOLTZMANN; ELECTROSTATICS; FREE ENERGIES;

D O I：

10.1016/0010-4655(95)00043-F

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

This paper is a follow-up to the initial communication (Comput. Phys. Commun. 62 (1991) 187-197) on the Brownian Dynamics/Electrostatics program UHBD developed at the University of Houston. The program is now capable of computing pK(a)s of ionizable groups in proteins, performing Brownian dynamics simulations with a flexible substrate and target, and molecular mechanics/dynamics calculations using a continuum solvent. These new capabilities and other features are discussed along with selected applications which illustrate the capabilities of the current version of UHBD.

引用

页码：57 / 95

页数：39

共 85 条

[1] ON THE 3-DIMENSIONAL STRUCTURE AND CATALYTIC MECHANISM OF TRIOSE PHOSPHATE ISOMERASE [J].