Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability theory and applications (original) (raw)

Reviews in Computational Chemistry, 2015

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FORMALISMS FOR THE EXPLICIT INCLUSION OF ELECTRONIC POLARIZABILITY IN MOLECULAR MODELING AND DYNAMICS STUDIES

Benoit Roux

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A polarizable model of water for molecular dynamics simulations of biomolecules

Benoit Roux

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Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator

Benoit Roux

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Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications

Pengyu Ren

Annual Review of Biophysics

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A computationally inexpensive modification of the point dipole electrostatic polarization model for molecular simulations

Ruhong Zhou

Journal of Computational Chemistry, 2003

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Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm

Benoit Roux

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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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Derivation of Distributed Models of Atomic Polarizability for Molecular Simulations

Carles Curutchet, Axel Bidon-chanal

Journal of Chemical Theory and Computation, 2007

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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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Modelling Polarisation in Ion-Molecule Interactions

Marco Masia

2006

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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

Rabiya Sani

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Polarizable force fields and polarizable continuum model: a Fluctuating Charges/PCM approach. I: Theory and implementation

Filippo Lipparini

Journal of Chemical Theory and Computation

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The polarizable point dipoles method with electrostatic damping: Implementation on a model system.

Marco Masia

The Journal of chemical physics, 2010

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Transferability of polarizable models for ion-water electrostatic interaction

Marco Masia

Journal of Physics: Conference Series, 2009

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CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model

sandeep patel

Journal of Computational Chemistry, 2004

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Automation of AMOEBA polarizable force field parameterization for small molecules

Pengyu Ren

Theoretical Chemistry Accounts, 2012

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Representation of Ion-Protein Interactions using the Drude Polarizable Force-Field

Dennis Salahub

The journal of physical chemistry. B, 2015

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The Polarizability of Point-Polarizable Water Models: Density Functional Theory/Molecular Mechanics Results

paul tavan

The Journal of Physical Chemistry B, 2008

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Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions

Yihan Shao

The Journal of Physical Chemistry A, 2015

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Polarizable force field for peptides and proteins based on the classical drude oscillator

Benoît Roux

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Combining a polarizable force-field and a coarse-grained polarizable solvent model. II. Accounting for hydrophobic effects

Philippe Cuniasse

Journal of Computational Chemistry, 2011

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Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field

Benoit Roux

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Application of Screening Functions as Cutoff-Based Alternatives to Ewald Summation in Molecular Dynamics Simulations Using Polarizable Force Fields

Jenel Vatamanu

Journal of chemical theory and computation, 2018

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Accounting for electronic polarization in nonpolarizable force fields

Alexei Stuchebrukhov

2015

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Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator

Benoit Roux

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Development of Polarizable Models for Molecular Mechanical Calculations. 3. Polarizable Water Models Conforming to Thole Polarization Screening Schemes

Qin Cai, Piotr Cieplak

The Journal of Physical Chemistry B, 2012

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High-Performance Scalable Molecular Dynamics Simulations of a Polarizable Force Field Based on Classical Drude Oscillators in NAMD

Benoit Roux

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A QM/MM Derived Polarizable Water Model for Molecular Simulation

William Swope

Molecules, 2018

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An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches

Yihan Shao

Journal of chemical theory and computation, 2017

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QM/MM-Based Fitting of Atomic Polarizabilities for Use in Condensed-Phase Biomolecular Simulation

William Swope

Journal of Chemical Theory and Computation, 2012

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Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model

Ruhong Zhou

The Journal of Chemical Physics, 1999

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Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability theory and applications (original) (raw)

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