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Physical Chemistry

Working Paper

NaCl Ion Pairing at Liquid-Insulator and Liquid-Conductor Interfaces

Amro Dodin

Version 1 posted 20 December 2024

0

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Theoretical and Computational Chemistry

Working Paper

MBX 1.2: Acceleration of MBX Force Calculator for Many-Body Molecular Dynamics Employing MB-pol and MB-nrg Potentials

Shreya Gupta, Ethan F. Bull-Vulpe, Henry Agnew, Shishir Iyer, Xuanyu Zhu, Ruihan Zhou, Christopher Knight, Francesco Paesani

Version 1 posted 29 November 2024

117

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Physical Chemistry

Working Paper

Temperature Behavior of Intermolecular Interactions in Ionic Liquids

Oscar Gao, Florin Teleanu, Kelsey Marr, Alexej Jerschow

Version 1 posted 02 December 2024

58

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Theoretical and Computational Chemistry

Working Paper

Quantitative Ranking of Ligand Binding Kinetics with a Multiscale Milestoning Simulation Approach

Benjamin R. Jagger, Christoper T. Lee, Rommie Amaro

Version 1 posted 02 July 2018

672

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Biological and Medicinal Chemistry

Working Paper

A Conserved Asparagine in a Ubiquitin Conjugating Enzyme Positions the Substrate for Nucleophilic Attack

Walker M. Jones, Aaron G. Davis, R. Hunter Wilson, Katherine L. Elliott, Isaiah Sumner

Version 1 posted 29 August 2018

722

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1

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Theoretical and Computational Chemistry

Working Paper

Mesoscale Electrostatics Driving Particle Dynamics in Non-Homogeneous Dielectrics

Sigbjørn Løland Bore, Hima Bindu Kolli, Toshihiro Kawakatsu, Giuseppe Milano, Michele Cascella

Version 1 posted 30 November 2018

562

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Theoretical and Computational Chemistry

Working Paper

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, Simone Meloni, Emiliano Ippoliti, Martin P. Bircher, Paolo Carloni, Ursula Rothlisberger

Version 1 posted 28 January 2019

792

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Physical Chemistry

Working Paper

Elucidating the Molecular Basis of Avibactam Mediated Inhibition of Class A β-Lactamases

Chandan Kumar Das, Nisanth N. Nair

Version 1 posted 11 October 2019

720

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Theoretical and Computational Chemistry

Working Paper

Insights on Small Molecule Binding to the Hv1 Proton Channel from Free Energy Calculations with Molecular Dynamics Simulations

Victoria T. Lim, Andrew D. Geragotelis, Nathan M. Lim, J. Alfredo Freites, Francesco Tombola, David Mobley, Doug Tobias

Version 1 posted 06 February 2020

570

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Analytical Chemistry

Working Paper

Molecular Dynamics Simulations of Native Protein Charging in Electrosprayed Droplets with Experimentally Relevant Compositions

Michael Cordes, Elyssia Gallagher

Version 1 posted 05 December 2024

123

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768 results in Molecular dynamics in Keywords: Molecular dynamics

NaCl Ion Pairing at Liquid-Insulator and Liquid-Conductor Interfaces

MBX 1.2: Acceleration of MBX Force Calculator for Many-Body Molecular Dynamics Employing MB-pol and MB-nrg Potentials

Temperature Behavior of Intermolecular Interactions in Ionic Liquids

Quantitative Ranking of Ligand Binding Kinetics with a Multiscale Milestoning Simulation Approach

A Conserved Asparagine in a Ubiquitin Conjugating Enzyme Positions the Substrate for Nucleophilic Attack

Mesoscale Electrostatics Driving Particle Dynamics in Non-Homogeneous Dielectrics

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Elucidating the Molecular Basis of Avibactam Mediated Inhibition of Class A β-Lactamases

Insights on Small Molecule Binding to the Hv1 Proton Channel from Free Energy Calculations with Molecular Dynamics Simulations

Molecular Dynamics Simulations of Native Protein Charging in Electrosprayed Droplets with Experimentally Relevant Compositions

768 results in Keywords: Molecular dynamics