An effective force field for molecular dynamics simulations of dimethyl sulfoxide and dimethyl sulfoxide-water mixtures

An improved model for molecular dynamics simulations of liquid dimethyl sulfoxide (DMSO), compatible with the GROMOS96 force field, is presented. The new model was parametrized to reproduce the den...

[1]  A. Glättli,et al.  An improved dimethyl sulfoxide force field for molecular dynamics simulations , 2003 .

[2]  M. Neumann.  The dielectric constant of water. Computer simulations with the MCY potential , 1985 .

[3]  J. Cowie,et al.  ASSOCIATION IN THE BINARY LIQUID SYSTEM DIMETHYL SULPHOXIDE – WATER , 1961 .

[4]  U. Singh,et al.  A free energy perturbation study of solvation in methanol and dimethyl sulfoxide , 1990 .

[5]  X. Daura,et al.  Derivation of an improved simple point charge model for liquid water: SPC/A and SPC/L , 2002 .

[6]  W. L. Jorgensen.  Revised TIPS for simulations of liquid water and aqueous solutions , 1982 .

[7]  Wilfred F. van Gunsteren,et al.  A molecular dynamics simulation study of chloroform , 1994 .

[8]  Lukas D. Schuler,et al.  On the Choice of Dihedral Angle Potential Energy Functions for n-Alkanes , 2000 .

[9]  Aatto Laaksonen,et al.  Molecular Dynamics Simulations of Dimethyl Sulfoxide and Dimethyl Sulfoxide−Water Mixture , 2001 .

[10]  M. Skaf.  Molecular Dynamics Study of Dielectric Properties of Water−Dimethyl Sulfoxide Mixtures , 1999 .

[11]  T. Straatsma,et al.  THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS , 1987 .

[12]  Martin Neumann,et al.  Dipole moment fluctuation formulas in computer simulations of polar systems , 1983 .

[13]  M. Skaf,et al.  Molecular association between water and dimethyl sulfoxide in solution: A molecular dynamics simulation study , 1999 .

[14]  Wilfred F. van Gunsteren,et al.  The effect of force-field parameters on properties of liquids: Parametrization of a simple three-site model for methanol , 2000 .

[15]  Wilfred F. van Gunsteren,et al.  A Force Field for Liquid Dimethyl Sulfoxide and Physical Properties of Liquid Dimethyl Sulfoxide Calculated Using Molecular Dynamics Simulation , 1995 .

[16]  S. Feller,et al.  A Flexible All-Atom Model of Dimethyl Sulfoxide for Molecular Dynamics Simulations , 2002 .

[17]  H. Berendsen,et al.  Molecular dynamics with coupling to an external bath , 1984 .

[18]  D. Chandler,et al.  Combined neutron diffraction and computer simulation study of liquid dimethyl sulphoxide , 1993 .

[19]  E. Cebe,et al.  A Study Concerning Self-Association in Mixtures of Cyclohexane, Benzene and DMSO with CCl4 by the Nuclear Magnetic Relaxation Method , 1984 .

[20]  Wilfred F. van Gunsteren,et al.  The viscosity of SPC and SPC/E water at 277 and 300 K , 1993 .

[21]  Wilfred F. van Gunsteren,et al.  An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase , 2001, J. Comput. Chem..

[22]  M. Berkowitz,et al.  Local structural order and molecular associations in water-DMSO mixtures. Molecular dynamics study , 1992 .

[23]  P. Quinn,et al.  Dimethyl sulphoxide: A review of its applications in cell biology , 1994, Bioscience reports.

[24]  E. Castner,et al.  Aqueous dimethyl sulfoxide solutions: Inter- and intra-molecular dynamics , 2002 .

[25]  G. Ciccotti,et al.  Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes , 1977 .

[26]  Wilfred F. van Gunsteren,et al.  A generalized reaction field method for molecular dynamics simulations , 1995 .

[27]  R. Ornstein,et al.  A Molecular Dynamics and Quantum Mechanics Analysis of the Effect of DMSO on Enzyme Structure and Dynamics: Subtilisin , 1996 .

[28]  D. J. Tomlinson,et al.  Nuclear spin relaxation and self-diffusion in the binary system, dimethylsulphoxide (DMSO)+ water , 1971 .

[29]  M. Forel,et al.  Spectres de vibration du diméthylsulfoxyde et dn diméthylsulfoxyde-d6 , 1970 .

[30]  U. Kaatze,et al.  Dielectric spectrum of dimethyl sulfoxide/water mixtures as a function of composition , 1989 .

[31]  G. Kell,et al.  Precise representation of volume properties of water at one atmosphere , 1967 .

[32]  M. D. Zeidler,et al.  Molecular dynamics in the system water-dimethylsulphoxide , 1986 .

[33]  David Chandler,et al.  Structure and hydrogen bond dynamics of water-dimethyl sulfoxide mixtures by computer simulations. Interim report, April 1992-October 1993 , 1993 .

[34]  X. Daura,et al.  Parametrization of aliphatic CHn united atoms of GROMOS96 force field , 1998 .