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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

861

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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

1,155

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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

861

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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

515

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Biological and Medicinal Chemistry

Working Paper

All-Atom Simulations Uncover Structural and Dynamical Properties of STING Proteins in the Membrane System

Rachel Payne, Silvia Crivelli, Masakatsu Watanabe

Version 2 posted 01 February 2022

310

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Theoretical and Computational Chemistry

Working Paper

A simple predictor of interface orientation of fluids of disk-like anisotropic particles and its implications for organic semiconductors

Belinda Boehm, David Huang

Version 2 posted 01 February 2022

312

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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

783

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3

Citations

Biological and Medicinal Chemistry

Working Paper

Computational study on the action of saturated, monounsaturated and polyunsaturated fatty acids against Echinococcus granulosus EgFABP1

Margot Paco-Chipana, Karel Mena-Ulecia, Yoan Hidalgo Rosa, Maria Isabel Herrera, Luis Daniel Goyzueta-Mamani, Berly Cárdenas-Pillco, Miguel Angel Chavez-Fumagalli, Haruna L. Barazorda-Ccahuana

Version 1 posted 12 July 2023

77

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Theoretical and Computational Chemistry

Working Paper

Simulation Reveals the Environment-dependent Conformational Switching of Macrocycles

Daniel Sethio, Vasanthanathan Poongavanam, Ruisheng Xiong, Mohit Tyagi, Duc Duy Vo, Roland Lindh, Jan Kihlberg

Version 1 posted 14 June 2022

404

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Theoretical and Computational Chemistry

Working Paper

Design principle of heparanase inhibitors: a combined in vitro and in silico study

Yuzhao Zhang, Meijun Xiong, Zixin Chen, Gustavo Seabra, Jun Liu, Chenglong Li, Lina Cui

Version 1 posted 08 March 2023

303

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58 results in Molecular dynamics simulation in Keywords: Molecular dynamics simulation

Multiscale Electrolyte Transport Simulations for Lithium Ion Batteries

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

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

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

All-Atom Simulations Uncover Structural and Dynamical Properties of STING Proteins in the Membrane System

A simple predictor of interface orientation of fluids of disk-like anisotropic particles and its implications for organic semiconductors

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

Computational study on the action of saturated, monounsaturated and polyunsaturated fatty acids against Echinococcus granulosus EgFABP1

Simulation Reveals the Environment-dependent Conformational Switching of Macrocycles

Design principle of heparanase inhibitors: a combined in vitro and in silico study

58 results in Keywords: Molecular dynamics simulation