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Theoretical and Computational Chemistry

Working Paper

Using physical property surrogate models to perform multi-fidelity global optimization of force field parameters

Owen Madin, Michael Shirts

235

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Theoretical and Computational Chemistry

Working Paper

Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation

Wei-Tse Hsu, Dominique Ramirez, Tarek Sammakia, Zhongping Tan, Michael Shirts

359

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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

195

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Theoretical and Computational Chemistry

Working Paper

Testing for Physical Validity in Molecular Simulations

Pascal T. Merz, Michael R. Shirts

907

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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

1,251

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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

394

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Theoretical and Computational Chemistry

Working Paper

The Open Force Field Evaluator: An automated, efficient, and scalable framework for the estimation of physical properties from molecular simulation

Simon Boothroyd, Lee-Ping Wang, David Mobley, John Chodera, Michael Shirts

678

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen Madin, David Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey Wagner, Joshua Horton, David Dotson, Matthew Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel Cole, Michael Gilson, John Chodera, Christopher Bayly, Michael Shirts, David Mobley

1,230

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1

Citations

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

131

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Theoretical and Computational Chemistry

Working Paper

Obtaining and characterizing stable bicontinuous cubic morphologies and their nanochannels in lyotropic liquid crystal membranes

Subin Sahu, Nathanael Schwindt, Benjamin Coscia, Michael Shirts

208

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14 results in Michael Shirts in Authors: Michael Shirts

Using physical property surrogate models to perform multi-fidelity global optimization of force field parameters

Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation

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

Testing for Physical Validity in Molecular Simulations

Toward Learned Chemical Perception of Force Field Typing Rules

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

The Open Force Field Evaluator: An automated, efficient, and scalable framework for the estimation of physical properties from molecular simulation

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Parameterization of general organic polymers within the Open Force Field framework

Obtaining and characterizing stable bicontinuous cubic morphologies and their nanochannels in lyotropic liquid crystal membranes

14 results in Authors: Michael Shirts