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Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes Using Nonequilibrium Candidate Monte Carlo

Samuel Gill, Nathan M. Lim, Patrick Grinaway, Ariën S. Rustenburg, Josh Fass, Gregory Ross, John D. Chodera, David Mobley

Version 5 posted 23 February 2018

3,518

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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

1,048

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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

1,320

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Physical Chemistry

Working Paper

Self-Assembly of α-Tocopherol Transfer Protein Nanoparticles – a Patchy-Protein Model

Raphael M. Peltzer, Hima Bindu Kolli, Achim Stocker, Michele Cascella

Version 1 posted 30 May 2018

475

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Theoretical and Computational Chemistry

Working Paper

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

Daniel Cole, Letif Mones, Gábor Csányi

Version 2 posted 03 September 2019

1,240

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Theoretical and Computational Chemistry

Working Paper

Fragment Pose Prediction Using Non-Equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations

Nathan M. Lim, Meghan Osato, Gregory L. Warren, David L. Mobley

Version 2 posted 12 November 2019

573

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Physical Chemistry

Working Paper

The pH-dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at Different Levels of Resolution

Jonas Landsgesell, David Beyer, Pascal Hebbeker, Peter Košovan, Christian Holm

Version 2 posted 08 February 2022

673

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Accounting for the Central Role of Interfacial Water in Protein-Ligand Binding Free Energy Calculations

Ido Ben-Shalom, Zhixiong Lin, Brian Radak, Charles Lin, Woody Sherman, Michael K. Gilson

Version 1 posted 20 July 2020

599

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Enhancing Water Sampling of Buried Binding Sites Using Nonequilibrium Candidate Monte Carlo

Teresa Danielle Bergazin, Ido Ben-Shalom, Nathan M. Lim, Samuel C. Gill, Michael K. Gilson, David Mobley

Version 1 posted 25 June 2020

614

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Materials Science

Working Paper

Order-disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations

Suzanne Wallace, Jarvist Frost, Aron Walsh

Version 2 posted 12 November 2018

1,394

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35 results in monte carlo in Keywords: monte carlo

Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes Using Nonequilibrium Candidate Monte Carlo

On the Geometrical Representation of Classical Statistical Mechanics

Toward Learned Chemical Perception of Force Field Typing Rules

Self-Assembly of α-Tocopherol Transfer Protein Nanoparticles – a Patchy-Protein Model

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

Fragment Pose Prediction Using Non-Equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations

The pH-dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at Different Levels of Resolution

Accounting for the Central Role of Interfacial Water in Protein-Ligand Binding Free Energy Calculations

Enhancing Water Sampling of Buried Binding Sites Using Nonequilibrium Candidate Monte Carlo

Order-disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations

35 results in Keywords: monte carlo