Fast-growth thermodynamic integration: Results for sodium ion hydration

被引：21

作者：

Hummer, G ^{[1
]}

机构：

[1] NIDDKD, Chem Phys Lab, NIH, Bethesda, MD 20892 USA

来源：

MOLECULAR SIMULATION | 2002年 / 28卷 / 1-2期

关键词：

nonequilibrium molecular dynamics; ion solvation; free energy perturbation theory; Monte Carlo simulation;

D O I：

10.1080/08927020211972

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：

Slow-growth thermodynamic integration (TI) is a simple method to calculate free energy differences in fluid and macromolecular systems. A recently derived identity (Jarzynski, C. Phys. Rev. Lett. 78, 2690, 1997) permits the calculation of free energy differences from repeated TIs at arbitrary growth rates. Here, I investigate the quantitative accuracy of the resulting 'fast-growth' TI for the charging of a sodium ion in water. To estimate the corresponding free energy of hydration, I use simple expressions involving the means and variances of the non-equilibrium work.

引用

页码：81 / 90

页数：10

共 51 条

[1]

AQVIST J, 1990, J PHYS CHEM-US, V94, P8021, DOI 10.1021/j100384a009

[2] Cumulant expansion of the free energy: Application to free energy derivatives and component analysis [J].

Archontis, G ;

Karplus, M .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (24) :11246-11260

[3] Effects of long-range electrostatic potential truncation on the free energy of ionic hydration [J].

Ashbaugh, HS ;

Wood, RH .

JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (19) :8135-8139

[4]

Berendsen H., 1981, INTERMOLECULAR FORCE, V331, P331, DOI [DOI 10.1007/978-94-015-7658-1_21, 10.1007/978-94-015-7658, DOI 10.1007/978-94-015-7658]

[5]

Chipot C, 1996, J COMPUT CHEM, V17, P1112, DOI 10.1002/(SICI)1096-987X(19960715)17:9<1112::AID-JCC4>3.0.CO

[6]

2-V

[7] Nonequilibrium measurements of free energy differences for microscopically reversible Markovian systems [J].

Crooks, GE .

JOURNAL OF STATISTICAL PHYSICS, 1998, 90 (5-6) :1481-1487

[8] On finite-size corrections to the free energy of ionic hydration [J].

Figueirido, F ;

DelBueno, GS ;

Levy, RM .

JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (29) :5622-5623

[9] ON FINITE-SIZE EFFECTS IN COMPUTER-SIMULATIONS USING THE EWALD POTENTIAL [J].

FIGUEIRIDO, F ;

DELBUONO, GS ;

LEVY, RM .

JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (14) :6133-6142

[10] Free energy of hydration of a molecular ionic solute: Tetramethylammonium ion [J].

Garde, S ;

Hummer, G ;

Paulaitis, ME .

JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (04) :1552-1561

← 1 2 3 4 5 6 →