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Chemistry

Working Paper

On the Geometrical Representation of Classical Statistical Mechanics

Georgios C. Boulougouris

Version 1 posted 18 October 2018

1,283

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Chemistry

Working Paper

Monte Carlo Simulations of Au38(SCH3)24 Nanocluster Using Distance-Based Machine Learning Methods

Antti Pihlajamaki, Joonas Hamalainen, Joakim Linja, Paavo Nieminen, Sami Malola, Tommi Karkkainen, Hannu Hakkinen

Version 1 posted 21 February 2020

727

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Chemistry

Working Paper

Ordered B-Site Vacancies in an ABX3 Formate Perovskite

Hanna Boström, Jonas Bruckmoser, Andrew Goodwin

Version 1 posted 30 August 2019

1,120

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Chemistry

Working Paper

A Cross-Method Comparison of Sub-10 nm Nanoparticle Size Distribution

Ye Yang, Suiyang Liao, Zhi Luo, Runzhang Qi, Niamh Mac Fhionnlaoich, Francesco Stellacci, Stefan Guldin

Version 1 posted 27 September 2019

859

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1

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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

1,462

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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

746

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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

729

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1

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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

1,410

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Chemistry

Working Paper

Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo

Sukanya Sasmal, Samuel C. Gill, Nathan M. Lim, David Mobley

Version 1 posted 23 October 2019

1,168

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Chemistry

Working Paper

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

3,742

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50 results in Monte Carlo in Keywords: Monte Carlo

On the Geometrical Representation of Classical Statistical Mechanics

Monte Carlo Simulations of Au38(SCH3)24 Nanocluster Using Distance-Based Machine Learning Methods

Ordered B-Site Vacancies in an ABX3 Formate Perovskite

A Cross-Method Comparison of Sub-10 nm Nanoparticle Size Distribution

Toward Learned Chemical Perception of Force Field Typing Rules

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

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

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo

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

50 results in Keywords: Monte Carlo