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Energy

Working Paper

Improving Cycle Life Through Fast Formation Using a Super-Concentrated Phosphonium Based Ionic Liquid Electrolyte for Anode-Free and Lithium Metal Batteries

Thushan Pathirana, Dmitrii Rakov, Fangfang Chen, Maria Forsyth, Robert Kerr, Patrick C. Howlett, Dmitrii A. Rakov

Version 1 posted 01 June 2021

791

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Inorganic Chemistry

Working Paper

HDX-MS Combining Molecular Dynamics Simulation Reveals Structural Basis of Transcriptional Coactivator PC4 Binding to a Platinum Crosslinked Double-Stranded DNA

Yuanyuan Wang, Zhifeng Du, Lifang Chen, Yao Zhao, Wei Zheng, Juan Qiao, Kui Wu, Hui Zhang, Qun Luo, Li Qi, Xin Zhang, Fuyi Wang

Version 1 posted 25 February 2021

435

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Theoretical and Computational Chemistry

Working Paper

Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method

Mingyuan Xu, Tong Zhu, John ZH Zhang

Version 1 posted 06 April 2021

480

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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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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

349

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Physical Chemistry

Working Paper

Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

Jian Zhu, Jing Huang

Version 2 posted 17 December 2020

731

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Physical Chemistry

Working Paper

Structural Effects of Cation Binding to DPPC Monolayers

Matti Javanainen, Wei Hua, Ondrej Tichacek, Pauline Delcroix, Lukasz Cwiklik, Heather Allen

Version 1 posted 31 August 2020

429

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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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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

429

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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

95

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64 results in Molecular Dynamics simulation in Keywords: Molecular Dynamics simulation

Improving Cycle Life Through Fast Formation Using a Super-Concentrated Phosphonium Based Ionic Liquid Electrolyte for Anode-Free and Lithium Metal Batteries

HDX-MS Combining Molecular Dynamics Simulation Reveals Structural Basis of Transcriptional Coactivator PC4 Binding to a Platinum Crosslinked Double-Stranded DNA

Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method

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

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.

Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

Structural Effects of Cation Binding to DPPC Monolayers

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

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

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

64 results in Keywords: Molecular Dynamics simulation