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Biological and Medicinal Chemistry

Working Paper

Quantitative Estimation of Cyclotide-Induced Bilayer Membrane Disruption by Lipid Extraction with Mesoscopic Simulation

Karina van den Broek, Matthias Epple, Lisa Sophie Kersten, Hubert Kuhn, Achim Zielesny

Version 1 posted 03 March 2021

242

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Biological and Medicinal Chemistry

Working Paper

Validating the CHARMM36m Protein Force Field with LJ-PME Reveals Altered Hydrogen Bonding Dynamics under Elevated Pressures

You Xu, Jing Huang

Version 2 posted 01 June 2021

501

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Organic Chemistry

Working Paper

Heterogeneous Interactions Promote Crystallization and Spontaneous Resolution of Chiral Molecules

John Carpenter, Michael Gruenwald

Version 1 posted 31 July 2019

694

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Theoretical and Computational Chemistry

Working Paper

A Transferable, Polarisable Force Field for Ionic Liquids

Kateryna Goloviznina, José N. Canongia Lopes, Margarida Costa Gomes, Agilio Padua

Version 2 posted 10 July 2019

2,362

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Theoretical and Computational Chemistry

Working Paper

Toward Learned Chemical Perception of Force Field Typing Rules

Camila Zanette, Caitlin C. Bannan, Christopher I. Bayly, Josh Fass, Michael Gilson, Michael R. Shirts, John Chodera, David Mobley

Version 3 posted 15 October 2018

1,279

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Theoretical and Computational Chemistry

Working Paper

Tuning the Electric Field Response of MOFs by Rotatable Dipolar Linkers

Johannes P. Dürholt, Babak Farhadi Jahromi, Rochus Schmid

Version 1 posted 21 May 2019

537

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Physical Chemistry

Working Paper

A Molecular Mechanism for Azeotrope Formation in Ethanol/benzene Binary Mixtures Through Gibbs Ensemble Monte Carlo Simulation

Dongyang Li, Ziqi Gao, Naveen Kumar Vasudevan, Hong Li, Xin Gao, Xingang Li, Li Xi

Version 1 posted 31 December 2019

736

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Physical Chemistry

Working Paper

On the Geometrical Representation of Classical Statistical Mechanics

Georgios C. Boulougouris

Version 1 posted 18 October 2018

1,000

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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

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Nanoscience

Working Paper

Energy vs. Entropy in Superlattices of Ligand-Covered Nanoparticles

Zhaochuan Fan, Michael Gruenwald

Version 1 posted 31 July 2019

693

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3

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Refine Search

46 results in molecular simulation in Keywords: molecular simulation

Quantitative Estimation of Cyclotide-Induced Bilayer Membrane Disruption by Lipid Extraction with Mesoscopic Simulation

Validating the CHARMM36m Protein Force Field with LJ-PME Reveals Altered Hydrogen Bonding Dynamics under Elevated Pressures

Heterogeneous Interactions Promote Crystallization and Spontaneous Resolution of Chiral Molecules

A Transferable, Polarisable Force Field for Ionic Liquids

Toward Learned Chemical Perception of Force Field Typing Rules

Tuning the Electric Field Response of MOFs by Rotatable Dipolar Linkers

A Molecular Mechanism for Azeotrope Formation in Ethanol/benzene Binary Mixtures Through Gibbs Ensemble Monte Carlo Simulation

On the Geometrical Representation of Classical Statistical Mechanics

Quantifying Protein-Protein Interactions in Molecular Simulations

Energy vs. Entropy in Superlattices of Ligand-Covered Nanoparticles

46 results in Keywords: molecular simulation