相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Ion Counting from Explicit-Solvent Simulations and 3D-RISM
George M. Giambasu et al.
BIOPHYSICAL JOURNAL (2014)
Theoretical pKa Calculations With Continuum Model Solvents, Alternative Protocols to Thermodynamic Cycles
Rodrigo Casasnovas et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2014)
A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies
Jean-Francois Truchon et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Practical Aspects of Free-Energy Calculations: A Review
Niels Hansen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Massively Parallel Implementation of 3D-RISM Calculation with Volumetric 3D-FFT
Yutaka Maruyama et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2014)
Acidity in DMSO from the embedded cluster integral equation quantum solvation model
Jochen Heil et al.
JOURNAL OF MOLECULAR MODELING (2014)
Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections
Volodymyr P. Sergiievskyi et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Simple electrolyte solutions: Comparison of DRISM and molecular dynamics results for alkali halide solutions
In Suk Joung et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Three-Dimensional RISM Integral Equation Theory for Polarizable Solute Models
Franziska Hoffgaard et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Solvent Binding Analysis and Computational Alanine Scanning of the Bovine Chymosin-Bovine κ-Casein Complex Using Molecular Integral Equation Theory
David S. Palmer et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
3DRISM Multigrid Algorithm for Fast Solvation Free Energy Calculations
Volodymyr P. Sergiievskyi et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules
David S. Palmer et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
The NumPy Array: A Structure for Efficient Numerical Computation
Stefan van der Walt et al.
COMPUTING IN SCIENCE & ENGINEERING (2011)
Combination of RISM and Cheminformatics for Efficient Predictions of Hydration Free Energy of Polyfragment Molecules: Application to a Set of Organic Pollutants
Ekaterina L. Ratkova et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Hydration Thermodynamics Using the Reference Interaction Site Model: Speed or Accuracy?
Andrey I. Frolov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Toward a Universal Model To Calculate the Solvation Thermodynamics of Druglike Molecules: The Importance of New Experimental Databases
David S. Palmer et al.
MOLECULAR PHARMACEUTICS (2011)
Open Babel: An open chemical toolbox
Noel M. O'Boyle et al.
JOURNAL OF CHEMINFORMATICS (2011)
Hydration property of globular proteins: An analysis of solvation free energy by energy representation method
Hiroaki Saito et al.
CHEMICAL PHYSICS LETTERS (2010)
End-point calculation of solvation free energy of amino-acid analogs by molecular theories of solution
Yasuhito Karino et al.
CHEMICAL PHYSICS LETTERS (2010)
Three-Dimensional Molecular Theory of Solvation Coupled with Molecular Dynamics in Amber
Tyler Luchko et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction
David S. Palmer et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2010)
1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free Energies
Nuno M. Garrido et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations
David L. Mobley et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit
Noel M. O'Boyle et al.
CHEMISTRY CENTRAL JOURNAL (2008)
Closed-form expressions of the chemical potential for integral equation closures with certain bridge functions
Stefan M. Kast et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Quantum chemistry in solution by combining 3D integral equation theory with a cluster embedding approach
Thomas Kloss et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Extension of a temperature-dependent aqueous solvation model to compounds containing nitrogen, fluorine, chlorine, bromine, and sulfur
Adam C. Chamberlin et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Predicting intrinsic aqueous solubility by a thermodynamic cycle
David S. Palmer et al.
MOLECULAR PHARMACEUTICS (2008)
IPython:: A system for interactive scientific computing
Fernando Perez et al.
COMPUTING IN SCIENCE & ENGINEERING (2007)
Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: Application to solvatochromic shift calculations
Noriyuki Minezawa et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Evaluation of the SCF combination of KS-DFT and 3D-RISM-KH; Solvation effect on conformational equilibria, tautomerization energies, and activation barriers
David Casanova et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Predicting aqueous free energies of solvation as functions of temperature
AC Chamberlin et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
A new method to determine electrostatic potential around a macromolecule in solution from molecular wave functions
N Yoshida et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Integrated modeling program, applied chemical theory (IMPACT)
JL Banks et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Wavelet algorithm for solving integral equations of molecular liquids. A test for the reference interaction site model
GN Chuev et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Development and testing of a general amber force field
JM Wang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Theory of solutions in the energy representation. III. Treatment of the molecular flexibility
N Matubayasi et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances
JD Thompson et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation
A Jakalian et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Theory of solutions in the energy representation. II. Functional for the chemical potential
N Matubayasi et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Theory of solutions in the energetic representation. I. Formulation
N Matubayasi et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Which carbon oxide is more soluble? Ab initio study on carbon monoxide and dioxide in aqueous solution
H Sato et al.
CHEMICAL PHYSICS LETTERS (2000)
Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach
A Kovalenko et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
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
A Kovalenko et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Self-consistent field, ab initio molecular orbital and three-dimensional reference interaction site model study for solvation effect on carbon monoxide in aqueous solution
H Sato et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Solvent effects on a Diels-Alder reaction in supercritical water: RISM-SCF study
Y Harano et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Salt effect on stability and solvation structure of peptide: An integral equation study
T Imai et al.
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN (2000)
Solvation free energy of polar and nonpolar molecules in water: An extended interaction site integral equation theory in three dimensions
QH Du et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2000)
Peptide conformations in alcohol and water: Analyses by the reference interaction site model theory
M Kinoshita et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)