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Physical Chemistry

Working Paper

Structure and Dynamics of Spherical and Rodlike Alkyl Ethoxylate Surfactant Micelles Investigated Using NMR Relaxation and Atomistic Molecular Dynamics Simulations

Allison Edwards, Abdolreza Javidialesaadi, Katie Weigandt, George Stan, Charles Eads

Version 1 posted 30 April 2019

391

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Theoretical and Computational Chemistry

Working Paper

Aggregation of Lipid A Variants: a Hybrid Particle-Field Model

Antonio De Nicola, Thereza A. Soares, Sigbjørn Løland Bore, G. J. Agur Sevink, Michele Cascella, Giuseppe Milano

Version 1 posted 29 November 2019

413

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Theoretical and Computational Chemistry

Working Paper

Local Structuring of Diketopyrrolopyrrole (DPP)-Based Semiconducting Polymers Using Molecular Dynamics Simulations

Maryam Reisjalali, Jose Javier Burgos Marmol, Alessandro Troisi

Version 1 posted 04 May 2020

501

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Materials Science

Working Paper

Rheological Behavior of Polymer Nanocomposites Filled with Spherical Nanoparticles: Insights from Molecular Dynamics Simulation

Haoxiang Li, Haoyu WU, Wenfeng Zhang, Xiuying Zhao, Yangyang Gao, Liqun Zhang

Version 1 posted 24 March 2021

387

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Theoretical and Computational Chemistry

Working Paper

Revealing the Molecular Mechanisms of Proteolysis of SARS-CoV-2 Mpro from QM/MM Computational Methods.

Katarzyna Swiderek, Vicent Moliner

Version 1 posted 13 May 2020

1,014

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Theoretical and Computational Chemistry

Working Paper

Effect of ligand and shell densities on surface structure of core-shell nanoparticles self-assembled from function-spacer-lipid constructs

Ivan Vaskan, Veronika Dimitreva, Maxim Petoukhov, Eleonora Shtykova, Nicolai Bovin, Alexander Tuzikov, Marina Tretyak, Vladimir Oleinikov, Anton Zalygin

Version 1 posted 04 October 2023

178

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Theoretical and Computational Chemistry

Working Paper

Mechanism of Nucleic Acid Phosphodiester Bond Cleavage by Human Endonuclease V: MD and QM/MM Calculations Reveal a Versatile Metal Dependence

Rajwinder Kaur, Stacey Wetmore

Version 1 posted 24 April 2024

110

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Materials Science

Working Paper

Na vs Li Metal Anodes For Batteries: Unraveling Thermodynamic and Electronic Origins of Voids and Developing Descriptors for Artificial Surface Coatings

Victor Venturi, Rodrigo Freitas, Iwnetim Abate

Version 1 posted 13 February 2024

467

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Biological and Medicinal Chemistry

Working Paper

Deciphering the selectivity of CBL-B inhibitors using all-atom molecular dynamics and machine learning

Feng Zhou, Haolin Du, Weiqiang Fu, Yang Wang, yingsheng zhang

Version 1 posted 24 August 2023

361

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Physical Chemistry

Working Paper

Tautomerisation Mechanisms in the Adenine-Thymine Nucleobase Pair During DNA Strand Separation

Benjamin King, Max Winokan, Paul Stevenson, Jim Al-Khalili, Louie Slocombe, Marco Sacchi

Version 1 posted 08 November 2022

332

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16 results in MD in Keywords: MD

Structure and Dynamics of Spherical and Rodlike Alkyl Ethoxylate Surfactant Micelles Investigated Using NMR Relaxation and Atomistic Molecular Dynamics Simulations

Aggregation of Lipid A Variants: a Hybrid Particle-Field Model

Local Structuring of Diketopyrrolopyrrole (DPP)-Based Semiconducting Polymers Using Molecular Dynamics Simulations

Rheological Behavior of Polymer Nanocomposites Filled with Spherical Nanoparticles: Insights from Molecular Dynamics Simulation

Revealing the Molecular Mechanisms of Proteolysis of SARS-CoV-2 Mpro from QM/MM Computational Methods.

Effect of ligand and shell densities on surface structure of core-shell nanoparticles self-assembled from function-spacer-lipid constructs

Mechanism of Nucleic Acid Phosphodiester Bond Cleavage by Human Endonuclease V: MD and QM/MM Calculations Reveal a Versatile Metal Dependence

Na vs Li Metal Anodes For Batteries: Unraveling Thermodynamic and Electronic Origins of Voids and Developing Descriptors for Artificial Surface Coatings

Deciphering the selectivity of CBL-B inhibitors using all-atom molecular dynamics and machine learning

Tautomerisation Mechanisms in the Adenine-Thymine Nucleobase Pair During DNA Strand Separation

16 results in Keywords: MD