Author

M. R. Shirts

Listed by name: these papers carry no ORCID for this author, so different people with the same name may be mixed together.

Biology Disciplines

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Biophysics· 2 Bioengineering· 1 Pharmacology & Toxicology· 1

Signature Assays, Organisms & Methods

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Approach:deep learning· 3 Approach:statistical model· 2 Research Focus:benchmarking· 1 Research Focus:database / resource· 1 Approach:mechanistic / dynamical model· 1 Research Focus:protein folding & dynamics· 1

Frequent Co-Authors

J. D. Chodera· 2 shared A. Dickson· 1 shared A. J. Friedman· 1 shared A. Rizzi· 1 shared B. L. de Groot· 1 shared D. A. Ramirez· 1 shared D. L. Mobley· 1 shared D. Mobley· 1 shared

Activity by Year

2017-2023 · peak 2/yr

Co-Author Collaboration Network

10 top collaborators · 22 mutual co-author links

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2 shared papersBiophysics

J. D. Chodera

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Author profile →

4 papers

Recent·Most cited

BiophysicsbioRxivMay 31, 2023

Coiled-coil domains are sufficient to drive liquid-liquid phase separation of proteins in molecular models

D. A. Ramirez, L. E. Hough, M. R. Shirts

This study shows coiled-coil domains can drive liquid-liquid phase separation in molecular models, with multimerization state playing a key role.

DOI 10.1016/j.bpj.2024.02.007

𝕏 PostBluesky

BioengineeringbioRxivPreprintApr 17, 2023

A biophysical rationale for the selective inhibition of PTP1B over TCPTP by nonpolar terpenoids

A. J. Friedman, H. M. Padgette, L. Kramer…·M. R. Shirts

The paper investigates how nonpolar terpenoids selectively inhibit PTP1B over TCPTP by disrupting conserved allosteric networks, with differences in amino acid conservation at specific sites enabling this selectivity.

DOI 10.1101/2023.04.17.537234

mechanistic / dynamical modelprotein folding & dynamics

𝕏 PostBluesky

BiophysicsbioRxivJan 3, 2020

The SAMPL6 SAMPLing challenge: Assessing the reliability and efficiency of binding free energy calculations

A. Rizzi, T. Jensen, D. R. Slochower…·J. D. Chodera

This study evaluates binding free energy calculation methods using the SAMPL6 challenge, finding variations in efficiency and reproducibility across different systems and methods.

DOI 10.1007/s10822-020-00290-5

deep learningstatistical model

𝕏 PostBluesky

Pharmacology & ToxicologybioRxivJan 30, 2017

Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database

G. Duarte Ramos Matos, D. Y. Kyu, H. H. Loeffler…·D. Mobley

The paper updates the FreeSolv database with calculated solvation free energies, enthalpies, and entropies using a single protocol and provides input files for molecular simulations.

DOI 10.1021/acs.jced.7b00104

deep learningstatistical model

𝕏 PostBluesky