original ) (raw )Effect of solvent polarity on the potential of mean force between two molecular ions: MD simulation
Maria Hilczer
Chemical Physics Letters, 1998
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Giovanni Ciccotti
Chemical Physics, 1989
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Francesco Gervasio
2001
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Lech Chmurzyński , Joanna Makowska
Journal of Computational Chemistry, 2005
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Theoretical Calculations of Heteroconjugation Equilibrium Constants in Systems Modeling Acid−Base Interactions in Side Chains of Biomolecules Using the Potential of Mean Force
Lech Chmurzyński , Joanna Makowska
The Journal of Physical Chemistry B, 2004
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A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields
Paul Tavan
The Journal of Chemical Physics, 1999
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Molecular Simulation Study of the Potentials of Mean Force for the Interactions between Models of Like-Charged and between Charged and Nonpolar Amino Acid Side Chains in Water
Cezary Czaplewski
The Journal of Physical Chemistry B, 2003
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Solvation Free Energy of Polar and Nonpolar Molecules in Water An Extended Interaction Site Integral Equation Theory in Three Dimensions
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Solvation Free Energy of Polar and Nonpolar Molecules in Water An Extended Interaction Site Integral Equation Theory in Three Dimensions2
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Journal of Chemical Theory and Computation, 2007
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Density functional theory of solvation in a polar solvent: Extracting the functional from homogeneous solvent simulations
Rosa-Azull Wuadalup Ramirez
Physical Review E, 2002
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Solvation structure and dynamics of solutes in mixed polar solvents.
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Solvation of complex molecules in a polar liquid An integral equation theory
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ASEP/MD: A program for the calculation of solvent effects combining QM/MM methods and the mean field approximation
Asep Asep
Computer Physics Communications, 2003
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Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules
Pengyu Ren
Journal of Chemical Theory and Computation, 2011
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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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The electric potential of a macromolecule in a solvent: A fundamental approach
André Juffer
Journal of Computational Physics, 1991
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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
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An electrostatic approach for the interaction between molecules
Alberto Capparelli
Zeitschrift für Physikalische Chemie, 1981
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Polarizable force field for acetonitrile based on the single-center multipole expansion
Hannes Jonsson
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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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Improving the description of solvent pairwise interactions using local solute/solvent three-body functions. The case of halides and carboxylates in aqueous environment
Florent Réal
Journal of Computational Chemistry, 2019
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Simple Physics-Based Analytical Formulas for the Potentials of Mean Force of the Interaction of Amino-Acid Side Chains in Water. VI. Oppositely Charged Side Chains
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The Journal of Physical Chemistry B, 2011
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Integral equation study of hydrophobic interaction: A comparison between the simple point charge model for water and a Lennard-Jones model for solvent
Niharendu Choudhury
The Journal of Chemical Physics, 2007
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Ion solvation dynamics in an interaction-site model solvent
Fernando Raineri
Chemical Physics, 1991
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Potentials of Mean Force between Ionizable Amino Acid Side Chains in Water
Artëm E Masunov
Journal of the American Chemical Society, 2003
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Molecular Modeling and Dynamics Studies With Explicit Inclusion of Electronic Polarizability: Theory and Applications
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Theoretical Chemistry Accounts: …, 2009
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Force field modeling of conformational energies: Importance of multipole moments and intramolecular polarization
Pengyu Ren
International Journal of Quantum Chemistry, 2007
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Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations
Pengyu Ren
Journal of computational chemistry, 2002
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