HYDRATION FREE-ENERGY OF WATER

被引：80

作者：

HUMMER, G ^{[1
]}

PRATT, LR ^{[1
]}

GARCIA, AE ^{[1
]}

机构：

[1] LOS ALAMOS NATL LAB, THEORET CHEM & MOLEC PHYS GRP T12, LOS ALAMOS, NM 87545 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 38期

关键词：

D O I：

10.1021/j100038a062

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：

We study the chemical potential of water as a function of charge based on perturbation theory. By calculating the electrostatic-energy fluctuations of two states (fully charged and uncharged), we are able to determine accurate values for the dependence of the chemical potential on charge. We find identical results for the chemical-potential difference of fully charged and uncharged water from overlapping-histogram and acceptance-ratio methods and by smoothly connecting the curves of direct exponential averages. Our results agree with those of Rick and Berne (J. Am. Chem. Sec. 1994, 116, 3949) with respect to both the chemical-potential difference and its dependence on the charge coupling parameter. We observe significant deviations from simple Gaussian-fluctuation statistics. The dependence on the coupling parameter is not quadratic, as would be inferred from linear continuum models of electrostatics.

引用

页码：14188 / 14194

页数：7

共 30 条

[1] TAMING THE EWALD SUM IN THE COMPUTER-SIMULATION OF CHARGED SYSTEMS
ADAMS, DJ
DUBEY, GS
[J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1987, 72 (01) : 156 - 176
[2] Allen MP., 1987, COMPUTER SIMULATION, DOI DOI 10.1093/OSO/9780198803195.001.0001
[3] EFFICIENT ESTIMATION OF FREE-ENERGY DIFFERENCES FROM MONTE-CARLO DATA
BENNETT, CH
[J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1976, 22 (02) : 245 - 268
[4] Berendsen HJC., 1981, INTERACTION MODELS W, P331, DOI [10.1007/978-94-015-7658-1_21, DOI 10.1007/978-94-015-7658-1_21]
[5] Volumes and hydration warmth of ions
Born, M
[J]. ZEITSCHRIFT FUR PHYSIK, 1920, 1 : 45 - 48
[6] ELECTROSTATICS IN BIOMOLECULAR STRUCTURE AND DYNAMICS
DAVIS, ME
MCCAMMON, JA
[J]. CHEMICAL REVIEWS, 1990, 90 (03) : 509 - 521
[7] SIMULATION OF ELECTROSTATIC SYSTEMS IN PERIODIC BOUNDARY-CONDITIONS .1. LATTICE SUMS AND DIELECTRIC-CONSTANTS
DELEEUW, SW
PERRAM, JW
SMITH, ER
[J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1980, 373 (1752): : 27 - 56
[8] Ewald PP, 1921, ANN PHYS-BERLIN, V64, P253
[9] MOLECULAR MECHANICS AND ELECTROSTATIC EFFECTS
FIGUEIRIDO, F
DELBUONO, GS
LEVY, RM
[J]. BIOPHYSICAL CHEMISTRY, 1994, 51 (2-3) : 235 - 241
[10] FRENKEL D, 1986, MOL DYNAMICS SIMULAT, P151

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