Michael R. Shirts

Citation name

Shirts, M. R.

Affiliation

University of Virginia

State

VA

Country

USA

Sessions chaired or co-chaired

Recent Advances in Molecular Simulation Methods I

2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)

Recent Advances in Molecular Simulation Methods II

2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)

Recent Advances in Molecular Simulation Methods III

2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)

Authored

(520e) Understanding and Applying Multistate Reweighting in a Broad Molecular Simulation Context

Michael R. Shirts

Himanshu Paliwal

John Chodera

2014 AIChE Annual Meeting (ISBN: 978-0-8169-1086-1)

(284f) Extending a Linear Basis Function Approach to Alchemically Solvating Charged Particles and Changing Atomic Identity

Levi N. Naden

Michael R. Shirts

2014 AIChE Annual Meeting (ISBN: 978-0-8169-1086-1)

(349c) Methods for Free Energy Calculations and Other Enhancements in the Gromacs Molecular Simulation Package

Michael R. Shirts

2014 AIChE Annual Meeting (ISBN: 978-0-8169-1086-1)

(247s) Rapid Computation of Thermodynamic Properties over a Large Multidimensional Space of Nonbonded Parameters

Levi N. Naden

Michael R. Shirts

2015 AIChE Annual Meeting Proceedings (ISBN: 978-0-8169-1094-6)

(758b) Exploring Polymorph Free Energy Landscapes with Hamiltonian Reweighted Molecular Dynamics

2015 AIChE Annual Meeting Proceedings (ISBN: 978-0-8169-1094-6)

(484a) Understanding Protein Transport in Polymer-Grafted Ion Exchangers through Multi-Scale Modeling

Giorgio Carta

Michael R. Shirts

Joseph Basconi

2015 AIChE Annual Meeting Proceedings (ISBN: 978-0-8169-1094-6)

(671b) How Tightly Focused Is the Configurational Ensemble of Small Molecule Ligands Bound to Proteins?

Michael R. Shirts

Kai Wang

2015 AIChE Annual Meeting Proceedings (ISBN: 978-0-8169-1094-6)

(373g) Improving the Efficiency of Visited States Approaches to Expanded Ensemble Simulations

Michael R. Shirts

2015 AIChE Annual Meeting Proceedings (ISBN: 978-0-8169-1094-6)

(133d) Absolute Ligand Binding Free Energy of Glycoside Hydrolases As a Metric for Processivity and Polysaccharide Morphology Dependence

2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)

(329f) A Linear Basis Function Approach to Efficient Molecular Transformation Free Energy Calculations

Levi N. Naden

Michael R. Shirts

2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)

(272h) Accelerating Screening of Simulation Parameter Spaces By Orders of Magnitude Using Reweighting and Configuration Space Mapping Algorithms

Himanshu Paliwal

Michael R. Shirts

2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)

(388i) Identifying Ligand Binding Sites and Poses Using Hamiltonian Replica Exchange Molecular Dynamics: Model Systems and a Validation Study Using the Astex Diverse Set

2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)

(687h) Elucidating the Details of Protein Transport in Polymer-Grafted Ion Exchangers Through Multi-Scale Modeling

Giorgio Carta

Joseph Basconi

Michael R. Shirts

2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)

(384a) Efficient Property Prediction Using Expanded Ensemble Simulations Over Many Thermodynamic States

Michael R. Shirts

Arjan C. Kool

2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)

(577g) Modeling Protein Conformational Stability On Chromatography Media With a G?-Like Model

Ellen D. Zhong

Michael R. Shirts

2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)

Associated proceedings

2014 AIChE Annual Meeting

2015 AIChE Annual Meeting Proceedings

2013 AIChE Annual Meeting

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Michael R. Shirts

Shirts, M. R.

University of Virginia

VA

USA

Sessions chaired or co-chaired

Authored

Associated proceedings