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Inorganic Chemistry

Working Paper

Simulation of a Solvate Ionic Liquid at a Polarisable Electrode with a Constant Potential

Samuel W. Coles, Vladislav Ivanistsev

Version 2 posted 28 January 2019

1,178

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Biological and Medicinal Chemistry

Working Paper

Rational Design and Identification of Harmine-Inspired, N-Heterocyclic DYRK1A Inhibitors Employing a Functional Genomic in vivo Drosophila Model System

Brandon Ashfeld, Francisco Huizar, Harrison Hill, Jeremiah Zartman, Emily Bacher, Kaitlyn Eckert, Eva Gulotty, Zachary Tucker, Olaf Wiest, Kevin X. Rodriguez

Version 1 posted 15 April 2021

433

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Theoretical and Computational Chemistry

Working Paper

Molecular Dynamics Using Non-Variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model

Pier Paolo Poier, Louis Lagardere, Jean-Philip Piquemal, Frank Jensen

Version 2 posted 23 September 2019

951

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Biological and Medicinal Chemistry

Working Paper

Sequence specificity despite intrinsic disorder: how a disease-associated Val/Met polymorphism rearranges tertiary interactions in a long disordered protein

Ruchi Lohia, Reza Salari, Grace Brannigan

Version 3 posted 02 October 2019

1,232

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Energy

Working Paper

Multiscale Electrolyte Transport Simulations for Lithium Ion Batteries

Felix Hanke, Nils Modrow, Reinier Akkermans, Ivan Korotkin, Felix Mocanu, Verena Neufeld, Max Veit

Version 1 posted 15 May 2019

883

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Physical Chemistry

Working Paper

MasterMSM: A Package for Constructing Master Equation Models of Molecular Dynamics

David De Sancho, Anne Aguirre

Version 1 posted 07 June 2019

706

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Theoretical and Computational Chemistry

Working Paper

Influence of Amylose Size on the Structure and NMR Spectrum of Amylose-Palmitic Acid Complexes. Insight from Classical Molecular Dynamics Simulations and DFT Quantum Chemical Computations.

Adrien Schahl, Valérie Réat, franck jolibois

Version 1 posted 16 October 2019

350

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Theoretical and Computational Chemistry

Working Paper

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

Prasanth Babu Ganta, Oliver Kühn, Ashour A. Ahmed

Version 1 posted 06 May 2019

526

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Inorganic Chemistry

Working Paper

Extending the Crystal Landscape Through Electric Field Controlled Crystallization – a Molecular Dynamics Case Study

conor parks, Andy Koswa, Hsien-Hsin Tung, Nandkishor Nere, shailendra Bordawekar, Zoltan K. Nagy, Doraiswami Ramkrishna

Version 1 posted 19 September 2018

833

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

Michael Wall, Gaetano Calabró, Christopher I. Bayly, David Mobley, Gregory Warren

Version 2 posted 13 February 2019

876

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Refine Search

65 results in Molecular Dynamics simulation in Keywords: Molecular Dynamics simulation

Simulation of a Solvate Ionic Liquid at a Polarisable Electrode with a Constant Potential

Rational Design and Identification of Harmine-Inspired, N-Heterocyclic DYRK1A Inhibitors Employing a Functional Genomic in vivo Drosophila Model System

Molecular Dynamics Using Non-Variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model

Sequence specificity despite intrinsic disorder: how a disease-associated Val/Met polymorphism rearranges tertiary interactions in a long disordered protein

Multiscale Electrolyte Transport Simulations for Lithium Ion Batteries

MasterMSM: A Package for Constructing Master Equation Models of Molecular Dynamics

Influence of Amylose Size on the Structure and NMR Spectrum of Amylose-Palmitic Acid Complexes. Insight from Classical Molecular Dynamics Simulations and DFT Quantum Chemical Computations.

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

Extending the Crystal Landscape Through Electric Field Controlled Crystallization – a Molecular Dynamics Case Study

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

65 results in Keywords: Molecular Dynamics simulation