BRIDGING THE GAP BETWEEN LONG TIME TRAJECTORIES AND REACTION PATHWAYS

被引：55

作者：

Elber, Ron ^{[1
]}

Cardenas, Alfredo ^{[1
]}

Ghosh, Avijit ^{[1
]}

Stern, Harry A. ^{[1
]}

机构：

[1] Cornell Univ, Dept Comp Sci, Ithaca, NY 14853 USA

来源：

ADVANCES IN CHEMICAL PHYSICS, VOL 126 | 2003年 / 126卷

基金：

美国国家科学基金会;

关键词：

D O I：

10.1002/0471428019.ch3

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

引用

页码：93 / 129

页数：37

共 26 条

[1]

[Anonymous], 1993, MECHANICS

[2] Optimized particle-mesh Ewald/multiple-time step integration for molecular dynamics simulations [J].

Batcho, PF ;

Case, DA ;

Schlick, T .

JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (09) :4003-4018

[3]

Bishop TC, 1997, J COMPUT CHEM, V18, P1785, DOI 10.1002/(SICI)1096-987X(19971115)18:14<1785::AID-JCC7>3.0.CO

[4]

2-G

[5]

CZERMINSKI R, 1990, INT J QUANTUM CH S24, P167

[6] On the calculation of reaction rate constants in the transition path ensemble [J].

Dellago, C ;

Bolhuis, PG ;

Chandler, D .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (14) :6617-6625

[7] Pathways to a protein folding intermediate observed in a 1-microsecond simulation in aqueous solution [J].

Duan, Y ;

Kollman, PA .

SCIENCE, 1998, 282 (5389) :740-744

[8] MOIL - A PROGRAM FOR SIMULATIONS OF MACROMOLECULES [J].

ELBER, R ;

ROITBERG, A ;

SIMMERLING, C ;

GOLDSTEIN, R ;

LI, HY ;

VERKHIVKER, G ;

KEASAR, C ;

ZHANG, J ;

ULITSKY, A .

COMPUTER PHYSICS COMMUNICATIONS, 1995, 91 (1-3) :159-189

[9] Stochastic path approach to compute atomically detailed trajectories: Application to the folding of C peptide [J].

Elber, R ;

Meller, J ;

Olender, R .

JOURNAL OF PHYSICAL CHEMISTRY B, 1999, 103 (06) :899-911

[10] CALCULATION OF THE POTENTIAL OF MEAN FORCE USING MOLECULAR-DYNAMICS WITH LINEAR CONSTRAINTS - AN APPLICATION TO A CONFORMATIONAL TRANSITION IN A SOLVATED DIPEPTIDE [J].

ELBER, R .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (06) :4312-4321

← 1 2 3 →