Monte Carlo simulations of guanidinium acetate and methylammonium acetate ion pairs in water

被引：11

作者：

Saigal, S ^{[1
]}

Pranata, J ^{[1
]}

机构：

[1] UNIV ARKANSAS,DEPT CHEM & BIOCHEM,FAYETTEVILLE,AR 72701

来源：

BIOORGANIC CHEMISTRY | 1997年 / 25卷 / 01期

关键词：

D O I：

10.1006/bioo.1996.1050

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Free energy profiles of guanidinium acetate and methylammonium acetate ion pairs in water were calculated using Monte Carlo simulations. Both systems display a single shallow free energy minimum at a distance corresponding to a contact ion pair. Hydrogen bonding between the ions is an important feature in the association. The weakness of association is attributed to weaker solute-solvent interaction as the ions approach one another, as reflected in the loss of some of the water molecules hydrating the ions. (C) 1997 Academic Press.

引用

页码：11 / 21

页数：11

共 30 条

[1]

Allen M. P., 1987, Computer Simulation of Liquids

[2]

BOUDON S, 1990, STUD PHYS THEO CHEM, V71, P203

[3] DETERMINING ATOM-CENTERED MONOPOLES FROM MOLECULAR ELECTROSTATIC POTENTIALS - THE NEED FOR HIGH SAMPLING DENSITY IN FORMAMIDE CONFORMATIONAL-ANALYSIS [J].

BRENEMAN, CM ;

WIBERG, KB .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (03) :361-373

[4] ENERGETICS AND HYDRATION OF THE CONSTITUENT ION-PAIRS OF TETRAMETHYLAMMONIUM CHLORIDE [J].

BUCKNER, JK ;

JORGENSEN, WL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (07) :2507-2516

[5] IMPLEMENTATION OF NONADDITIVE INTERMOLECULAR POTENTIALS BY USE OF MOLECULAR-DYNAMICS - DEVELOPMENT OF A WATER WATER POTENTIAL AND WATER ION CLUSTER INTERACTIONS [J].

CALDWELL, J ;

DANG, LX ;

KOLLMAN, PA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (25) :9144-9147

[6] ACCURACY OF FREE-ENERGIES OF HYDRATION FOR ORGANIC-MOLECULES FROM 6-31G-ASTERISK-DERIVED PARTIAL CHARGES [J].

CARLSON, HA ;

NGUYEN, TB ;

OROZCO, M ;

JORGENSEN, WL .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1993, 14 (10) :1240-1249

[7] Molecular dynamics potential of mean force calculations: A study of the toluene-ammonium pi-cation interactions [J].

Chipot, C ;

Maigret, B ;

Pearlman, DA ;

Kollman, PA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118 (12) :2998-3005

[8] APPLICATION OF RESP CHARGES TO CALCULATE CONFORMATIONAL ENERGIES, HYDROGEN-BOND ENERGIES, AND FREE-ENERGIES OF SOLVATION [J].

CORNELL, WD ;

CIEPLAK, P ;

BAYLY, CI ;

KOLLMAN, PA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (21) :9620-9631

[9] A 2ND GENERATION FORCE-FIELD FOR THE SIMULATION OF PROTEINS, NUCLEIC-ACIDS, AND ORGANIC-MOLECULES [J].

CORNELL, WD ;

CIEPLAK, P ;

BAYLY, CI ;

GOULD, IR ;

MERZ, KM ;

FERGUSON, DM ;

SPELLMEYER, DC ;

FOX, T ;

CALDWELL, JW ;

KOLLMAN, PA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (19) :5179-5197

[10] DOMINANT FORCES IN PROTEIN FOLDING [J].

DILL, KA .

BIOCHEMISTRY, 1990, 29 (31) :7133-7155

← 1 2 3 →