An application of the Miertus-Scrocco-Tomasi solvation model in molecular mechanics and dynamics simulations (original) (raw)
Molecular mechanics and dynamics of biomolecules using a solvent continuum model
Paolo Viglino, Gennaro Esposito
Journal of Computational Chemistry, 2001
View PDFchevron_right
Comparison of a GB Solvation Model with Explicit Solvent Simulations: Potentials of Mean Force and Conformational Preferences of Alanine Dipeptide and 1,2-Dichloroethane
Amedeo Caflisch
The Journal of Physical Chemistry B, 1998
View PDFchevron_right
Free energy of solvation from molecular dynamics simulations for low dielectric solvents
Paulo Gonçalves
Journal of computational …, 2003
View PDFchevron_right
Combining a polarizable force-field and a coarse-grained polarizable solvent model: Application to long dynamics simulations of bovine pancreatic trypsin inhibitor
philippe Cuniasse
Journal of Computational Chemistry, 2008
View PDFchevron_right
A Polarizable Force Field and Continuum Solvation Methodology for Modeling of Protein−Ligand Interactions
Yixiang Cao, Wolfgang Damm
Journal of Chemical Theory and Computation, 2005
View PDFchevron_right
Solute-solute solvent-induced interaction: molecular dynamics simulation of a mixed model system in water
G. Cottone, Sandro Fornili
Chemical Physics Letters, 1995
View PDFchevron_right
Implicit Solvation Parameters Derived from Explicit Water Forces in Large-Scale Molecular Dynamics Simulations
Jens Kleinjung
Journal of Chemical Theory and Computation, 2012
View PDFchevron_right
On the validity of dielectric continuum models in application to solvation in molecular solvents
Dmitry Matyushov
The Journal of Chemical Physics, 2003
View PDFchevron_right
Combining a polarizable force-field and a coarse-grained polarizable solvent model. II. Accounting for hydrophobic effects
Philippe Cuniasse
Journal of Computational Chemistry, 2011
View PDFchevron_right
Density functional theory of solvation in a polar solvent: Extracting the functional from homogeneous solvent simulations
Rosa-Azull Wuadalup Ramirez
Physical Review E, 2002
View PDFchevron_right
Solvation structure and dynamics of solutes in mixed polar solvents.
Sonanki Keshri
View PDFchevron_right
The role of electrostatics in solute-solvent interactions with the continuum
Caterina Ghio
Journal of Molecular Structure: THEOCHEM, 1992
View PDFchevron_right
Understanding nonequilibrium solute and solvent motions through molecular projections: Computer simulations of solvation dynamics in liquid tetrahydrofuran (THF)
Ross Larsen
The Journal of Physical Chemistry B, 2003
View PDFchevron_right
The extended polarizable continuum model for calculation of solvent effects
Magdaléna Májeková
Journal of Molecular Structure: THEOCHEM, 1988
View PDFchevron_right
Dispersion and repulsion contributions to the solvation energy: Refinements to a simple computational model in the continuum approximation
Modesto Orozco
Journal of Computational Chemistry, 1991
View PDFchevron_right
5-FLUOROURACIL Dimers in Aqueous Solution: Molecular Dynamics in Water and Continuum Solvation
Giuliano Alagona
International Journal of Quantum Chemistry, 2002
View PDFchevron_right
Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model
Benoit Roux
View PDFchevron_right
Density, Diffusion, and Site-Dipole Field of Solvent around Four Types of Flavonoid Studid by Molecular Dynamics
慶子 栗山
Chem-Bio Informatics Journal, 2008
View PDFchevron_right
Dominant Solvation Effects from the Primary Shell of Hydration Approximation for Molecular Dynamics Simulations
Benoit Roux
View PDFchevron_right
Implicit solvation models: equilibria, structure, spectra, and dynamics
Donald Truhlar
Chemical reviews, 1999
View PDFchevron_right
Approximate methods for solvent effects calculations on biomolecules
Magdaléna Májeková
Journal of Molecular Structure: THEOCHEM, 1989
View PDFchevron_right
Evaluation of a fast implicit solvent model for molecular dynamics simulations
Amedeo Caflisch
Proteins: Structure, Function, and Genetics, 2001
View PDFchevron_right
Molecular dynamics simulation study of solvation effects of water and trifluoroethanol on gamma-aminobutyric acid (GABA)
Parisa Amani
Journal of Molecular Liquids, 2014
View PDFchevron_right
Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties
Lucas Visscher
Physical Chemistry Chemical Physics, 2006
View PDFchevron_right
Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects
Ivan Rostov, M. Basilevsky, Mikhail Vener
The Journal of Chemical Physics, 2003
View PDFchevron_right
A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields
Paul Tavan
The Journal of Chemical Physics, 1999
View PDFchevron_right
Development and parametrization of continuum solvent models. I. Models based on the boundary element method
Shoshana Wodak
The Journal of Chemical Physics, 1996
View PDFchevron_right
Molecular properties in solution described with a continuum solvation model
Roberto Cammi, Chiara Cappelli
Physical Chemistry Chemical Physics, 2002
View PDFchevron_right
Ion solvation dynamics in an interaction-site model solvent
Fernando Raineri
Chemical Physics, 1991
View PDFchevron_right
Prediction of pH-Dependent Hydrophobic Profiles of Small Molecules from Miertus-Scrocco-Tomasi Continuum Solvation Calculations
william zamora
The journal of physical chemistry. B, 2017
View PDFchevron_right