Search

Physical Chemistry

Working Paper

Quantifying Protein-Protein Interactions in Molecular Simulations

Alfredo Jost Lopez, Patrick K. Quoika, Max Linke, Gerhard Hummer, Juergen Koefinger

Version 1 posted 23 December 2019

939

Downloads

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

729

Downloads

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

706

Downloads

Biological and Medicinal Chemistry

Working Paper

Influenza A M2 Spans the Membrane Bilayer, Perturbs its Organization and Differentiates the Effect of Amantadine and Spiro[pyrrolidine-2,2'-adamantane] AK13 on Lipids

Athina Konstantinidi, Maria Chountoulesi, Nikolaos Naziris, Barbara Sartori, Heinz Amenitsch, Gregor Mali, Tomaz Cendak, Maria Plakantonaki, Iro Triantafyllakou, Theodore Tselios, Costas Demetzos, David Busath, Thomas Mavromoustakos, Antonios Kolocouris

Version 1 posted 22 July 2019

631

Downloads

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

683

Downloads

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

373

Downloads

Physical Chemistry

Working Paper

Superhydrophilicity of α-Alumina Surfaces Results from Tight Binding of Interfacial Waters to Specific Aluminols

Ruiyu Wang, Yunqian Zou, Richard C. Remsing, Naomi O. Ross, Michael L. Klein, Vincenzo Carnevale, Eric Borguet

Version 2 posted 12 July 2022

549

Downloads

Biological and Medicinal Chemistry

Working Paper

Drug Repurposing of Allophenylnorstatine Containing HIV-Protease Inhibitors Against SARS-CoV-2 Mpro: Insights from Molecular Dynamics Simulations and Binding Free Energy Estimations

Jiban Jyoti Dash, Priyanka Purohit, Jules Tshishimbi Muya, Biswa Ranjan Meher

Version 1 posted 02 June 2020

773

Downloads

1

Citations

Biological and Medicinal Chemistry

Working Paper

in Silico Docking and Molecular Dynamic Simulation of 3-Dehydroquinate Dehydratase from Mycobacterium Tuberculosis Through Virtual Screening and Pharmacokinetics Studies

Mustafa Alhaji Isa, Muhammad M Ibrahim

Version 1 posted 19 June 2020

399

Downloads

Physical Chemistry

Working Paper

Potential Dependence of the Ionic Structure at the Ionic Liquid/water Interface Studied Using MD Simulation

Kosuke Ishii, Tetsuo Sakka, Naoya Nishi

Version 1 posted 04 June 2021

253

Downloads

Refine Search

57 results in Molecular Dynamics simulation in Keywords: Molecular Dynamics simulation

Quantifying Protein-Protein Interactions in Molecular Simulations

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

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

Influenza A M2 Spans the Membrane Bilayer, Perturbs its Organization and Differentiates the Effect of Amantadine and Spiro[pyrrolidine-2,2'-adamantane] AK13 on Lipids

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

Superhydrophilicity of α-Alumina Surfaces Results from Tight Binding of Interfacial Waters to Specific Aluminols

Drug Repurposing of Allophenylnorstatine Containing HIV-Protease Inhibitors Against SARS-CoV-2 Mpro: Insights from Molecular Dynamics Simulations and Binding Free Energy Estimations

in Silico Docking and Molecular Dynamic Simulation of 3-Dehydroquinate Dehydratase from Mycobacterium Tuberculosis Through Virtual Screening and Pharmacokinetics Studies

Potential Dependence of the Ionic Structure at the Ionic Liquid/water Interface Studied Using MD Simulation

57 results in Keywords: Molecular Dynamics simulation