Influence of the treatment of electrostatic interactions on the results of free energy calculations of dipolar systems

被引：20

作者：

Brunsteiner, M ^{[1
]}

Boresch, S ^{[1
]}

机构：

[1] Univ Vienna, Inst Theoret Chem & Mol Struct Biol, A-1090 Vienna, Austria

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 112卷 / 16期

关键词：

D O I：

10.1063/1.481290

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：

Use of atom based truncation schemes in thermodynamic integration leads to hydration free energies of water that depend strongly on the cut-off radius. By contrast, Ewald summation, a reaction field technique, and group based truncation of the potential give the same result (6.5 +/- 0.1 kcal/mole), independently of the cut-off radius and system size. (C) 2000 American Institute of Physics. [S0021- 9606(00)51916-3].

引用

页码：6953 / 6955

页数：3

共 29 条

[1]

Allen M.P., 1989, COMPUTER SIMULATIONS

[2] DIELECTRIC AND THERMODYNAMIC RESPONSE OF A GENERALIZED REACTION FIELD MODEL FOR LIQUID-STATE SIMULATIONS [J].

ALPER, H ;

LEVY, RM .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (12) :9847-9852

[3] SOLVATION THERMODYNAMICS OF NONIONIC SOLUTES [J].

BENNAIM, A ;

MARCUS, Y .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (04) :2016-2027

[4] AVOIDING SINGULARITIES AND NUMERICAL INSTABILITIES IN FREE-ENERGY CALCULATIONS BASED ON MOLECULAR SIMULATIONS [J].

BEUTLER, TC ;

MARK, AE ;

VANSCHAIK, RC ;

GERBER, PR ;

VANGUNSTEREN, WF .

CHEMICAL PHYSICS LETTERS, 1994, 222 (06) :529-539

[5]

Beveridge D. L., 1989, COMPUTER SIMULATIONS, P1

[6] Rationalizing the effects of modified electrostatic interactions in computer simulations: The dielectric self-consistent field method [J].

Boresch, S ;

Steinhauser, O .

JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (18) :8271-8274

[7]

BORESCH S, UNPUB

[8] CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS [J].

BROOKS, BR ;

BRUCCOLERI, RE ;

OLAFSON, BD ;

STATES, DJ ;

SWAMINATHAN, S ;

KARPLUS, M .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (02) :187-217

[9] MOLECULAR-DYNAMICS FREE-ENERGY SIMULATIONS - INFLUENCE OF THE TRUNCATION OF LONG-RANGE NONBONDED ELECTROSTATIC INTERACTIONS ON FREE-ENERGY CALCULATIONS OF POLAR-MOLECULES [J].

CHIPOT, C ;

MILLOT, C ;

MAIGRET, B ;

KOLLMAN, PA .

JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (09) :7953-7962

[10] PARTICLE MESH EWALD - AN N.LOG(N) METHOD FOR EWALD SUMS IN LARGE SYSTEMS [J].

DARDEN, T ;

YORK, D ;

PEDERSEN, L .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (12) :10089-10092

← 1 2 3 →