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Physical Chemistry

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Feedback inhibition of DszC, a crucial enzyme for crude oil biodessulfurization

Rui Pedro Pimenta das Neves, Bruno Miguel Viveiros Araújo, Maria João Ramos, Pedro Alexandrino Fernandes

Version 1 posted 03 March 2023

85

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Physical Chemistry

Working Paper

DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning

Samuel Tovey, Anand Narayanan Krishnamoorthy, ganesh sivaraman, Jicheng Guo, Chris Benmore, Andreas Heuer, Christian Holm

Version 1 posted 22 May 2020

892

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Theoretical and Computational Chemistry

Working Paper

Computational Search for Potential COVID-19 Drugs from FDA-Approved Drugs and Small Molecules of Natural Origin Identifies Several Anti-Virals and Plant Products

Abhishek Sharma, Vikas Tiwari, Ramanathan Sowdhamini

Version 1 posted 09 April 2020

1,492

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3

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Biological and Medicinal Chemistry

Working Paper

In Silico Studies of the Biomolecular Interactions Between Natural Products and SARS-CoV-2 Main Protease

Wilmar Puma-Zamora, Fabian Jimenez, Jesus Antonio Alvarado-Huayhuaz, Gerson Cordova-Serrano, Pierre-Marie Allard, Mariano Prado Acosta, Gustavo E. Olivos-Ramirez, Héctor Condori-Alagón, Ihosvany Camps

Version 1 posted 08 October 2020

528

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Biological and Medicinal Chemistry

Working Paper

RNA-protein complexes and force field polarizability

Hanna Baltrukevich, Piia Bartos

Version 2 posted 12 May 2023

537

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Biological and Medicinal Chemistry

Working Paper

Unravel the tangle: atomistic insight into ultrahigh curcumin-loaded poly(2-oxazoline) and poly(2-oxazine)-based micelles

Josef Kehrein, Ekinsu Gürsöz, Robert Luxenhofer, Alex Bunker

Version 1 posted 04 January 2023

287

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Theoretical and Computational Chemistry

Working Paper

Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields

Ju Huang, Seung-Jae Shin, Kasper Tolborg, Alex Ganose, Gabriel Krenzer, Aron Walsh

Version 1 posted 24 March 2023

218

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Biological and Medicinal Chemistry

Working Paper

Biophysical and in silico characterization of NrtA: A protein-based host for aqueous nitrate and nitrite recognition

Ke Ji, Kiheon Baek, Weicheng Peng, Kevin Alberto, Hedieh Torabifard, Steven Nielsen, Sheel Dodani

Version 1 posted 19 October 2021

343

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Physical Chemistry

Working Paper

Assembly of a Patchy Protein into Variable 2D Lattices via Tunable, Multiscale Interactions

Shuai Zhang, Robert Alberstein, James De Yoreo, F. Akif Tezcan

Version 1 posted 23 March 2020

644

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Physical Chemistry

Working Paper

Transmembrane Potential of Physiologically Relevant Model Membranes: Effects of Membrane Asymmetry

Xubo Lin, Alemayehu A. Gorfe

Version 1 posted 16 June 2020

512

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96 results in Molecular Dynamics Simulations in Keywords: Molecular Dynamics Simulations

Feedback inhibition of DszC, a crucial enzyme for crude oil biodessulfurization

DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning

Computational Search for Potential COVID-19 Drugs from FDA-Approved Drugs and Small Molecules of Natural Origin Identifies Several Anti-Virals and Plant Products

In Silico Studies of the Biomolecular Interactions Between Natural Products and SARS-CoV-2 Main Protease

RNA-protein complexes and force field polarizability

Unravel the tangle: atomistic insight into ultrahigh curcumin-loaded poly(2-oxazoline) and poly(2-oxazine)-based micelles

Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields

Biophysical and in silico characterization of NrtA: A protein-based host for aqueous nitrate and nitrite recognition

Assembly of a Patchy Protein into Variable 2D Lattices via Tunable, Multiscale Interactions

Transmembrane Potential of Physiologically Relevant Model Membranes: Effects of Membrane Asymmetry

96 results in Keywords: Molecular Dynamics Simulations