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Biological and Medicinal Chemistry

Working Paper

Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets

Agastya P. Bhati, Art Hoti, Andrew Potterton, Mateusz K. Bieniek, Peter V. Coveney

Version 3 posted 10 May 2023

415

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Theoretical and Computational Chemistry

Working Paper

ASGARD. A simple and automatic GROMACS tool to analyze Molecular Dynamic simulations

Alejandro Rodríguez-Martínez, Jochem Nelen, Miguel Carmena-Bargueño, Carlos Martínez-Cortés, Irene Luque, Horacio Pérez-Sánchez

Version 1 posted 14 February 2023

1,140

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Materials Chemistry

Working Paper

Engineering Mesophase Stability and Structure via Incorporation of Cyclic Terminal Groups

Richard Mandle, Laurence Abbott, Luma Fritsch, Rachel Parker, Sam Hart, Adrian Whitwood, Stephen Cowling, John Moore, John Goodby

Version 1 posted 14 December 2021

130

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Biological and Medicinal Chemistry

Working Paper

Quantum-based modeling of protein-ligand interaction: The complex of RutA with uracil and molecular oxygen

Igor Polyakov, Alexander Nemukhin, Tatiana Domratcheva, Anna Kulakova, Bella Grigorenko

Version 1 posted 22 July 2022

119

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Biological and Medicinal Chemistry

Working Paper

Capture of activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase

Gabriela C. Schröder, William B. O'Dell, Simon P. Webb, Pratul K. Agarwal, Flora Meilleur

Version 1 posted 13 December 2021

258

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Biological and Medicinal Chemistry

Working Paper

tinyIFD: A High-throughput Binding Pose Refinement Workflow Through Induced-fit Ligand Docking

Darren J. Hsu, Russell B. Davidson, Jens Glaser

Version 1 posted 13 December 2022

299

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Energy

Working Paper

Multimodal investigation of electronic transport in PTMA: Impact on organic radical battery performance

Davis Thomas Daniel, Steffen Oevermann, Souvik Mitra, Katharina Rudolf, Andreas Heuer, Rüdiger-A. Eichel, Martin Winter, Diddo Diddens, Gunther Brunklaus, Josef Granwehr

Version 1 posted 13 April 2023

187

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Theoretical and Computational Chemistry

Working Paper

Relative Binding Free Energy Predictions for Inhibitors of Tetrameric Influenza Virus Neuraminidase

Billy J Williams-Noonan, Elizabeth Yuriev, David K Chalmers

Version 1 posted 14 September 2021

258

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Biological and Medicinal Chemistry

Working Paper

7-Aminoalkoxy-Quinazolines from Epigenetic Focused Libraries are Potent and Selective Inhibitors of DNA Methyltransferase 1

José L. Medina-Franco, Edgar López-López, Liliam P. Martínez-Fernández

Version 1 posted 08 March 2022

228

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Polymer Science

Working Paper

Early prediction of ion transport properties in solid polymer electrolytes using machine learning and system behavior-based descriptors of molecular dynamics simulations

Arash Khajeh, Daniel Schweigert, Steven Torrisi, Linda Hung, Brian Storey, Ha-Kyung Kwon

Version 2 posted 19 June 2023

520

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Refine Search

655 results in Molecular Dynamics in Keywords: Molecular Dynamics

Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets

ASGARD. A simple and automatic GROMACS tool to analyze Molecular Dynamic simulations

Engineering Mesophase Stability and Structure via Incorporation of Cyclic Terminal Groups

Quantum-based modeling of protein-ligand interaction: The complex of RutA with uracil and molecular oxygen

Capture of activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase

tinyIFD: A High-throughput Binding Pose Refinement Workflow Through Induced-fit Ligand Docking

Multimodal investigation of electronic transport in PTMA: Impact on organic radical battery performance

Relative Binding Free Energy Predictions for Inhibitors of Tetrameric Influenza Virus Neuraminidase

7-Aminoalkoxy-Quinazolines from Epigenetic Focused Libraries are Potent and Selective Inhibitors of DNA Methyltransferase 1

Early prediction of ion transport properties in solid polymer electrolytes using machine learning and system behavior-based descriptors of molecular dynamics simulations

655 results in Keywords: Molecular Dynamics