Search

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

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

728

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

Inorganic Chemistry

Working Paper

Resolving the Equal Number Density Puzzle: Molecular Picture from Simulations of LiCl(aq) and NaCl(aq)

Man Nguyen Thi Hong, Ondrej Tichacek, Hector Martinez-Seara, Philip E. Mason, Pavel Jungwirth

Version 1 posted 26 November 2020

425

Downloads

Theoretical and Computational Chemistry

Working Paper

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

Prasanth Babu Ganta, Oliver Kühn, Ashour A. Ahmed

Version 1 posted 06 May 2019

515

Downloads

Biological and Medicinal Chemistry

Working Paper

Crystal Structure and Conformational Dynamics of Pyrococcus furio- sus Prolyl Oligopeptidase

Ken Ellis-Guardiola, Huan Rui, Ryan Beckner, Poonam Srivastava, Narayanasami Sukumar, Benoît Roux, Jared C. Lewis

Version 2 posted 04 July 2022

1,074

Downloads

Theoretical and Computational Chemistry

Working Paper

Influence of Amylose Size on the Structure and NMR Spectrum of Amylose-Palmitic Acid Complexes. Insight from Classical Molecular Dynamics Simulations and DFT Quantum Chemical Computations.

Adrien Schahl, Valérie Réat, franck jolibois

Version 1 posted 16 October 2019

329

Downloads

Physical Chemistry

Working Paper

On the Transport Properties of Li-TFSI Water-in-Salt Electrolytes

Zhujie Li, Roza Bouchal, Trinidad Mendez-Morales, Anne-Laure Rollet, Cecile Rizzi, Steven Le Vot, Frédéric Favier, Benjamin Rotenberg, Oleg Borodin, Olivier Fontaine, Mathieu Salanne

Version 1 posted 24 September 2019

806

Downloads

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

Biological and Medicinal Chemistry

Working Paper

All-atom molecular dynamics study of hepatitis B virus containing pregenome RNA in solution

Kazushi Fujimoto, Youhei Yamaguchi, Ryo Urano, Wataru Shinoda, Tetsuya Ishikawa, Katsumi Omagari, Yasuhito Tanaka, Atsushi Nakagawa, Susumu Okazaki

Version 2 posted 15 September 2021

277

Downloads

Refine Search

57 results in Molecular Dynamics Simulation in Keywords: Molecular Dynamics Simulation

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

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

MasterMSM: A Package for Constructing Master Equation Models of Molecular Dynamics

Resolving the Equal Number Density Puzzle: Molecular Picture from Simulations of LiCl(aq) and NaCl(aq)

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

Crystal Structure and Conformational Dynamics of Pyrococcus furio- sus Prolyl Oligopeptidase

Influence of Amylose Size on the Structure and NMR Spectrum of Amylose-Palmitic Acid Complexes. Insight from Classical Molecular Dynamics Simulations and DFT Quantum Chemical Computations.

On the Transport Properties of Li-TFSI Water-in-Salt Electrolytes

Quantifying Protein-Protein Interactions in Molecular Simulations

All-atom molecular dynamics study of hepatitis B virus containing pregenome RNA in solution

57 results in Keywords: Molecular Dynamics Simulation