Michael R. Shirts
University of Colorado Boulder
H-index: 49
North America-United States
Top articles of Michael R. Shirts
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Coiled-coil domains are sufficient to drive liquid-liquid phase separation in protein models | Biophysical Journal | Dominique A Ramirez Loren E Hough Michael R Shirts | 2024/2/14 |
Using physical property surrogate models to perform accelerated multi-fidelity optimization of force field parameters | Digital Discovery | Owen C Madin Michael R Shirts | 2023 |
Biophysical Rationale for the Selective Inhibition of PTP1B over TCPTP by Nonpolar Terpenoids | The Journal of Physical Chemistry B | Anika J Friedman Hannah M Padgette Levi Kramer Evan T Liechty Gregory W Donovan | 2023/9/20 |
Ensemble of expanded ensembles: A generalized ensemble approach with enhanced flexibility and parallelizability | arXiv preprint arXiv:2308.06938 | Wei-Tse Hsu Michael R Shirts | 2023/8/14 |
Analysis of neutral mutational drift in an allosteric enzyme | Protein Science | Evan T Liechty Andrew Hren Levi Kramer Gregory Donovan Anika J Friedman | 2023/8 |
Development and benchmarking of open force field 2.0. 0: the Sage small molecule force field | Journal of chemical theory and computation | Simon Boothroyd Pavan Kumar Behara Owen C Madin David F Hahn Hyesu Jang | 2023/5/11 |
Programmable de novo designed coiled coil-mediated phase separation in mammalian cells | Nature Communications | Maruša Ramšak Dominique A Ramirez Loren E Hough Michael R Shirts Sara Vidmar | 2023/12/2 |
Alchemical Metadynamics: Adding Alchemical Variables to Metadynamics to Enhance Sampling in Free Energy Calculations | Journal of Chemical Theory and Computation | Wei-Tse Hsu Valerio Piomponi Pascal T Merz Giovanni Bussi Michael R Shirts | 2023/2/28 |
A water model with improved thermodynamic properties over a large pressure and temperature range optimized using multistate reweighting and configuration space mapping | Himanshu Paliwal Michael Shirts | 2023/10/30 | |
Bayesian-inference-driven model parametrization and model selection for 2CLJQ fluid models | Journal of chemical information and modeling | Owen C Madin Simon Boothroyd Richard A Messerly Josh Fass John D Chodera | 2022/2/7 |
Adding alchemical variables to metadynamics to enhance sampling in free energy calculations | arXiv preprint arXiv:2206.01329 | Wei-Tse Hsu Valerio Piomponi Pascal T Merz Giovanni Bussi Michael R Shirts | 2022/6/2 |
physical_validation: A Python package to assess the physical validity of molecular simulation results | Journal of open source software | Pascal T Merz Wei-Tse Hsu Matt W Thompson Simon Boothroyd Chris C Walker | 2022 |
Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties | Journal of chemical theory and computation | Simon Boothroyd Owen C Madin David L Mobley Lee-Ping Wang John D Chodera | 2022/5/9 |
Obtaining and characterizing stable bicontinuous cubic morphologies and their nanochannels in lyotropic liquid crystal membranes | The Journal of Physical Chemistry B | Subin Sahu Nathanael S Schwindt Benjamin J Coscia Michael R Shirts | 2022/11/23 |
Open force field evaluator: An automated, efficient, and scalable framework for the estimation of physical properties from molecular simulation | Journal of chemical theory and computation | Simon Boothroyd Lee-Ping Wang David L Mobley John D Chodera Michael R Shirts | 2022/5/4 |
Allosteric Inhibition of PTP1B by a Nonpolar Terpenoid | The Journal of Physical Chemistry B | Anika J Friedman Evan T Liechty Levi Kramer Ankur Sarkar Jerome M Fox | 2022/10/12 |
Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation | Journal of computer-aided molecular design | Wei-Tse Hsu Dominique A Ramirez Tarek Sammakia Zhongping Tan Michael R Shirts | 2022/4 |
Folding Coarse-Grained Oligomer Models with PyRosetta | Journal of Chemical Theory and Computation | Theodore L Fobe Christopher C Walker Garrett A Meek Michael R Shirts | 2022/9/30 |
Enhanced sampling methods for molecular dynamics simulations | Living Journal of Computational Molecular Science | Jérôme Hénin Tony Lelièvre Michael R Shirts Omar Valsson Lucie Delemotte | 2022/2/8 |
How cooperatively folding are homopolymer molecular knots? | Macromolecules | Christopher C Walker Theodore L Fobe Michael R Shirts | 2022/9/22 |
Co-Authors
