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9 results in Keywords: polarizable force fields

Theoretical and Computational Chemistry

Working Paper

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water

Asmus Ougaard Dohn, Elvar Jónsson, Hannes Jonsson

Version 1 posted 05 August 2019

554

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Biological and Medicinal Chemistry

Working Paper

Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations

Léa El Khoury, Frédéric Célerse, Louis Lagardere, Luc-Henri Jolly, Étienne Derat, Zeina Hobaika, Richard G. Maroun, Pengyu Ren, Serge Bouaziz, Nohad Gresh, Jean-Philip Piquemal

Version 3 posted 28 February 2020

928

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Theoretical and Computational Chemistry

Working Paper

Polarizable AMOEBA Model for Simulating Mg2+·Protein·Nucleotide Complexes

Julian Melendez Delgado, Peter R. Nagy, Sameer Varma

Version 1 posted 21 September 2023

181

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Theoretical and Computational Chemistry

Working Paper

Improvement of the Gaussian Electrostatic Model by Separate Fitting of Coulomb and Exchange-Repulsion Densities and Implementation of a new Dispersion term

Sehr Naseem-Khan, Jean-Philip Piquemal, G. Andrés Cisneros

Version 1 posted 23 September 2021

279

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Theoretical and Computational Chemistry

Working Paper

Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems

Frédéric Célerse, Louis Lagardere, Étienne Derat, Jean-Philip Piquemal

Version 2 posted 24 April 2019

1,652

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Biological and Medicinal Chemistry

Working Paper

The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?

Richard T Bradshaw, Jacek Dziedzic, Chris-Kriton Skylaris, Jonathan W. Essex

Version 1 posted 25 February 2020

574

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Theoretical and Computational Chemistry

Working Paper

A fast, convenient, polarizable electrostatic model for molecular dynamics

Liangyue Wang, Michael Schauperl, David L. Mobley, Christopher Bayly, Michael K. Gilson

Version 4 posted 10 January 2024

724

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Theoretical and Computational Chemistry

Working Paper

Investigating the Properties of Fatty Acid-based Ionic Liquids: Advancement in AMOEBA Force Field

Sahar Heidari, Hedieh Torabifard

Version 1 posted 03 May 2024

113

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Physical Chemistry

Working Paper

Ewald-Based Methods for Gaussian Integral Evaluation: Application to a New Parametrization of GEM*

Robert E. Duke, G. Andres Cisneros

Version 3 posted 27 August 2019

967

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9 results in polarizable force fields in Keywords: polarizable force fields

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water

Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations

Polarizable AMOEBA Model for Simulating Mg2+·Protein·Nucleotide Complexes

Improvement of the Gaussian Electrostatic Model by Separate Fitting of Coulomb and Exchange-Repulsion Densities and Implementation of a new Dispersion term

Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems

The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?

A fast, convenient, polarizable electrostatic model for molecular dynamics

Investigating the Properties of Fatty Acid-based Ionic Liquids: Advancement in AMOEBA Force Field

Ewald-Based Methods for Gaussian Integral Evaluation: Application to a New Parametrization of GEM*

9 results in Keywords: polarizable force fields