The BGY3dM model for the approximation of solvent densities.
暂无分享,去创建一个
[1] M. Taylor,et al. Collapse of a ring polymer: Comparison of Monte Carlo and Born–Green–Yvon integral equation results , 1997 .
[2] Hans Petter Langtangen,et al. Modern Software Tools for Scientific Computing , 1997, Birkhäuser Boston.
[3] H. H. Gan,et al. Application of the integral equation theory of polymers: Distribution function, chemical potential, and mean expansion coefficient , 1993 .
[4] H. H. Gan,et al. Integral equations of the correlation functions for polymeric liquids , 1993 .
[5] J. Kirkwood. Statistical Mechanics of Fluid Mixtures , 1935 .
[6] W. L. Jorgensen,et al. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids , 1996 .
[7] Fumio Hirata,et al. Potential of Mean Force between Two Molecular Ions in a Polar Molecular Solvent: A Study by the Three-Dimensional Reference Interaction Site Model , 1999 .
[8] Steven G. Johnson,et al. The Design and Implementation of FFTW3 , 2005, Proceedings of the IEEE.
[9] Jane E. G. Lipson,et al. A BORN-GREEN-YVON EQUATION FOR FLEXIBLE CHAIN-MOLECULE FLUIDS. II: APPLICATIONS TO HARD-SPHERE POLYMERS , 1995 .
[10] Michael Griebel,et al. Numerical Simulation in Molecular Dynamics: Numerics, Algorithms, Parallelization, Applications , 2007 .
[11] Benoît Roux,et al. An Integral Equation To Describe the Solvation of Polar Molecules in Liquid Water , 1997 .
[12] William Gropp,et al. Modern Software Tools in Scientific Computing , 1994 .
[13] T. Darden,et al. Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems , 1993 .
[14] William Gropp,et al. Efficient Management of Parallelism in Object-Oriented Numerical Software Libraries , 1997, SciTools.
[15] Benoît Roux,et al. NUMERICAL SOLUTION OF THE HYPERNETTED CHAIN EQUATION FOR A SOLUTE OF ARBITRARY GEOMETRY IN THREE DIMENSIONS , 1995 .
[16] Fumio Hirata,et al. Hydration free energy of hydrophobic solutes studied by a reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method , 2000 .
[17] Tamar Schlick,et al. New Algorithms for Macromolecular Simulation , 2006 .
[18] B. Roux,et al. Implicit solvent models. , 1999, Biophysical chemistry.
[19] F. Hirata,et al. Three-dimensional density profiles of water in contact with a solute of arbitrary shape: a RISM approach , 1998 .
[20] F. Hirata,et al. Hydration structure and stability of Met-enkephalin studied by a three-dimensional reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method , 2000 .
[21] Fumio Hirata,et al. Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach , 2000 .
[22] Jane E. G. Lipson,et al. Collapse of a polymer chain: A Born–Green–Yvon integral equation study , 1996 .
[23] A. Alastuey,et al. Decay of correlations in classical fluids with long-range forces , 1985 .
[24] Ericka Stricklin-Parker,et al. Ann , 2005 .
[25] J. Luettmer-Strathmann,et al. Structure and phase behavior of square-well dimer fluids , 2001 .
[26] B. Montgomery Pettitt,et al. Application of an extended RISM equation to dipolar and quadrupolar fluids , 1982 .
[27] P. Attard. An improved kirkwood superposition approximation for three atoms in rolling contact , 1991 .
[28] J. Fischer,et al. Classical multicomponent fluid structure near solid substrates : born-green-yvon equation versus density-functional theory , 1990 .
[29] G. W. Robinson,et al. Molecular dynamics simulation of liquid carbon disulphide with a harmonic intramolecular potential , 1988 .
[30] B. Roux,et al. Solvation Free Energy of Polar and Nonpolar Molecules in Water: An Extended Interaction Site Integral Equation Theory in Three Dimensions , 2000 .
[31] Jane E. G. Lipson,et al. A Born-Green-Yvon equation for flexible chain-molecule fluids. I. General formalism and numerical results for short hard-sphere chains , 1995 .
[32] Phil Attard,et al. Polymer Born–Green–Yvon equation with proper triplet superposition approximation. Results for hard‐sphere chains , 1995 .
[33] H. H. Gan,et al. Integral equation theory of single-chain polymers: Comparison with simulation data for hard-sphere and square-well chains , 1999 .
[34] A. Singer,et al. Maximum entropy formulation of the Kirkwood superposition approximation. , 2004, The Journal of chemical physics.
[35] M. Ikeguchi,et al. Direct numerical solution of the Ornstein–Zernike integral equation and spatial distribution of water around hydrophobic molecules , 1995 .
[36] T. Truong,et al. Thermochemistry of solvation: A self-consistent three-dimensional reference interaction site model approach , 2000 .
[37] Jane E. G. Lipson,et al. A site–site Born–Green–Yvon equation for hard sphere dimers , 1994 .
[38] Fumio Hirata,et al. Potentials of mean force of simple ions in ambient aqueous solution. II. Solvation structure from the three-dimensional reference interaction site model approach, and comparison with simulations , 2000 .
[39] David Chandler,et al. Optimized Cluster Expansions for Classical Fluids. II. Theory of Molecular Liquids , 1972 .