Approximate methods for solvent effects calculations on biomolecules (original) (raw)
The extended polarizable continuum model for calculation of solvent effects
Magdaléna Májeková
Journal of Molecular Structure: THEOCHEM, 1988
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Theoretical representation of solvent effects in the study of biochemical systems
Modesto Orozco
Journal of Molecular Structure: THEOCHEM, 1996
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Electrostatic component of solvation: Comparison of SCRF continuum models
Modesto Orozco
Journal of Computational Chemistry, 2003
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Continuum model calculations of solvation free energies: accurate evaluation of electrostatic contributions
V Mohan
The Journal of Physical Chemistry, 1992
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Molecular properties in solution described with a continuum solvation model
Roberto Cammi, Chiara Cappelli
Physical Chemistry Chemical Physics, 2002
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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
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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
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Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model
Benoit Roux
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Theoretical determination of the solvation free energy in water and chloroform of the nucleic acid bases
Modesto Orozco
Chemical Physics, 1996
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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
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Continuum Solvent Models to Study the Structure and Dynamics of Nucleic Acids and Complexes with Ligands
Martin Zacharias
Computational Studies of RNA and DNA, 2006
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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
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Solvation Free Energy Calculations Using a Continuum Dielectric Model for the Solvent and Gradient-Corrected Density Functional Theory for the Solute
lawrence pratt
The Journal of Physical Chemistry, 1996
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Computations of solvation free energies for polyatomic ions in water in terms of a combined molecular–continuum approach
M. Basilevsky, Mikhail Vener
The Journal of Chemical Physics, 2003
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Implicit solvation models: equilibria, structure, spectra, and dynamics
Donald Truhlar
Chemical reviews, 1999
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Solvation Energy of Biomolecular Structures: A Study of the Effect of Salt on Biomolecules Through Implicit as Well as Explicit Solvation Methods
Mihir Date
2012
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Free energies of solvation for peptides and polypeptides using SCRF methods
Hamilton Ishiki
Chemical Physics, 1998
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An SCF solvation model for the hydrophobic effect and absolute free energies of aqueous solvation
Donald Truhlar
Science, 1992
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Parameterization and efficient implementation of a solvent model for linear-scaling semiempirical quantum mechanical calculations of biological macromolecules
Tai-sung Lee
Chemical Physics Letters, 1996
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Perspective on "Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects
Modesto Orozco
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2000
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An application of the Miertus-Scrocco-Tomasi solvation model in molecular mechanics and dynamics simulations
Alexandre Varnek
Journal of Computational Chemistry, 1995
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A combined discrete/continuum solvation model: Application to glycine
Pradipta Bandyopadhyay
The Journal of Chemical Physics, 2000
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Application of the Linearized MD Approach for Computing Equilibrium Solvation Free Energies of Charged and Dipolar Solutes in Polar Solvents
M. Basilevsky, Mikhail Vener
The Journal of Physical Chemistry B, 2002
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Refinement of Generalized Born Implicit Solvation Parameters for Nucleic Acids and Their Complexes with Proteins
Alberto Perez
Journal of Chemical Theory and Computation, 2015
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Solvation and Hydration of Proteins and Nucleic Acids: A Theoretical View of Simulation and Experiment
Vladimir Makarov
Accounts of Chemical Research, 2002
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Theoretical chemistry in solution. Some results and perspectives of the continuum methods and in particular of the polarizable continuum model
Roberto Cammi
Journal of Molecular Structure: THEOCHEM, 1991
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Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface …
Donald Truhlar
The Journal of Physical …, 2009
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Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
Maurizio Cossi
Journal of Computational Chemistry, 2003
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The role of electrostatics in solute-solvent interactions with the continuum
Caterina Ghio
Journal of Molecular Structure: THEOCHEM, 1992
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Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method
Tzonka Mineva
Journal of Computational Chemistry, 1998
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