Search

Physical Chemistry

Working Paper

Does Local Structure Bias How a Crystal Nucleus Evolves?

Kyle Hall, Zhengcai Zhang, Christian Burnham, Guang-Jun Guo, Sheelagh Carpendale, Niall J. English, Peter G. Kusalik

Version 1 posted 02 October 2018

506

Downloads

Physical Chemistry

Working Paper

Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site

Léa El Khoury, David Mobley, Dongmei Ye, Susan Rempe

Version 1 posted 15 February 2021

211

Downloads

Biological and Medicinal Chemistry

Working Paper

Revealing Solvent-Dependent Folding Behavior of Mycolic Acids from Mycobacterium Tuberculosis by Advanced Simulation Analysis

Wilma Groenewald, Ricardo Parra Cruz, Christof Jaeger, Anna Croft

Version 1 posted 27 September 2018

553

Downloads

Materials Science

Working Paper

The Early Steps of Molecule-to-Material Conversion in Chemical Vapor Deposition (CVD): A Case Study

Davide Barreca, Ettore Fois, Alberto Gasparotto, Chiara Maccato, Mario Oriani, gloria tabacchi

Version 2 posted 31 March 2021

255

Downloads

Theoretical and Computational Chemistry

Working Paper

Hadoop Spark Based Hydrogen Bond Analysis Tool (H-BAT) for Molecular Dynamics Simulation Trajectory Data

Sandeep Surendra Malviya, Ramakrishnan Edyapatti Periyasamy, Vinod Jani, Mallikarjunachari Uppuladinne V N, Ankita Sonawane, Shruti Koulgi, Uddhavesh Sonavane, Rajendra Joshi

Version 1 posted 11 September 2020

962

Downloads

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

Downloads

Biological and Medicinal Chemistry

Working Paper

The Ras Dimer Structure

Till Rudack, Christian Teuber, Marvin Scherlo, Jörn Güldenhaupt, Jonas Schartner, Mathias Lübben, Johann P. Klare, Klaus Gerwert, Carsten Kötting

Version 1 posted 17 February 2021

373

Downloads

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

Downloads

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

Downloads

Biological and Medicinal Chemistry

Working Paper

RNA-protein complexes and force field polarizability

Hanna Baltrukevich, Piia Bartos

Version 2 posted 12 May 2023

538

Downloads

Refine Search

96 results in molecular dynamics simulations in Keywords: molecular dynamics simulations

Does Local Structure Bias How a Crystal Nucleus Evolves?

Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site

Revealing Solvent-Dependent Folding Behavior of Mycolic Acids from Mycobacterium Tuberculosis by Advanced Simulation Analysis

The Early Steps of Molecule-to-Material Conversion in Chemical Vapor Deposition (CVD): A Case Study

Hadoop Spark Based Hydrogen Bond Analysis Tool (H-BAT) for Molecular Dynamics Simulation Trajectory Data

DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning

The Ras Dimer Structure

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

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

RNA-protein complexes and force field polarizability

96 results in Keywords: molecular dynamics simulations