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7 results in Authors: Michael R. Shirts

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

1,315

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Theoretical and Computational Chemistry

Working Paper

Testing for Physical Validity in Molecular Simulations

Pascal T. Merz, Michael R. Shirts

Version 2 posted 24 July 2018

953

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Theoretical and Computational Chemistry

Working Paper

Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary Structure

Christopher Walker, Garrett Meek, Theodore Fobe, Michael R. Shirts

Version 1 posted 28 May 2021

233

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Theoretical and Computational Chemistry

Working Paper

Parameterization of general organic polymers within the Open Force Field framework

Connor M. Davel, Timotej Bernat, Jeffrey R. Wagner, Michael R. Shirts

Version 2 posted 19 October 2023

586

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Theoretical and Computational Chemistry

Working Paper

Folding Coarse-Grained Oligomer Models with PyRosetta

Theodore L. Fobe, Christopher C. Walker, Garrett A. Meek, Michael R. Shirts

Version 2 posted 19 May 2022

457

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Theoretical and Computational Chemistry

Working Paper

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

Yudong Qiu, Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan, Trevor Gokey, Victoria T. Lim, Chaya Stern, Andrea Rizzi, Xavier Lucas, Bryon Tjanaka, Michael R. Shirts, Michael Gilson, John Chodera, Christopher I. Bayly, David Mobley, Lee-Ping Wang

Version 4 posted 09 August 2021

1,944

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Citations

Theoretical and Computational Chemistry

Working Paper

Expanded Ensemble Methods Can Be Used to Accurately Predict Protein-Ligand Relative Binding Free Energies

Si Zhang, David Hahn, Michael R. Shirts, Vincent Voelz

Version 1 posted 26 May 2021

432

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7 results in Michael R. Shirts in Authors: Michael R. Shirts

Toward Learned Chemical Perception of Force Field Typing Rules

Testing for Physical Validity in Molecular Simulations

Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary Structure

Parameterization of general organic polymers within the Open Force Field framework

Folding Coarse-Grained Oligomer Models with PyRosetta

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

Expanded Ensemble Methods Can Be Used to Accurately Predict Protein-Ligand Relative Binding Free Energies

7 results in Authors: Michael R. Shirts