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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

1,010

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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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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

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

498

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Materials Chemistry

Working Paper

Host-Guest Interactions in C2H2/CO2 Discriminative Covalent Organic Framework Probed by Solid-State NMR

Weiming Jiang, Ping Wang, Ken-ichi Otake, Susumu Kitagawa, Yasuto Noda, Kazuyuki Takeda, Kiyonori Takegoshi

Version 1 posted 13 August 2021

471

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1

Citations

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

97

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Theoretical and Computational Chemistry

Working Paper

Uncovering the Origins of Selectivity in Non-Heme Iron Dioxygenase-Catalyzed Tropolone Biosynthesis

Taveechai Wititsuwannakul, Kevin Skinner, Joshua Kammeraad, Di Yang, Alison Narayan, Paul Zimmerman

Version 1 posted 14 October 2024

164

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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

357

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Theoretical and Computational Chemistry

Review

Efficient Method for Achieving Electronic Coupling in TEMPO/TEMPO+ System

Souvik Mitra, Clara Zens, Stephan Kupfer, Diddo Diddens

Version 2 posted 04 June 2024

222

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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

324

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16 results in MD in Keywords: MD

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

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

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

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

Host-Guest Interactions in C2H2/CO2 Discriminative Covalent Organic Framework Probed by Solid-State NMR

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

Uncovering the Origins of Selectivity in Non-Heme Iron Dioxygenase-Catalyzed Tropolone Biosynthesis

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

Efficient Method for Achieving Electronic Coupling in TEMPO/TEMPO+ System

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

16 results in Keywords: MD