Author

W. Sherman

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· 3 Cancer Biology· 1

Signature Assays, Organisms & Methods

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Approach:deep learning· 4 Approach:statistical model· 4 Research Focus:drug response / drug discovery· 3 Approach:mechanistic / dynamical model· 1 Organism:mouse· 1 Assay:multiome· 1 Research Focus:protein folding & dynamics· 1 Assay:proteomics· 1

Frequent Co-Authors

I. Kolossvary· 2 shared R. Wiewiora· 2 shared S. Shechter· 2 shared S. Sparks· 2 shared A. Dickson· 1 shared A. Evdokimov· 1 shared A. M. Razavi· 1 shared A. Petrin· 1 shared

Activity by Year

2021-2024 · peak 1/yr

Co-Author Collaboration Network

10 top collaborators · 35 mutual co-author links

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2 shared papersCancer Biology

I. Kolossvary

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Author profile →

4 papers

Recent·Most cited

STORMM: Structure and TOpology Replica Molecular Mechanics for chemical simulations

D. S. Cerutti, S. Boothroyd, R. Wiewiora, W. Sherman

STORMM is a high-performance molecular simulation engine optimized for CPUs and GPUs, offering improved throughput and accuracy for small molecule and protein simulations.

bioRxiv · Mar 27, 2024 · PreprintBiophysics

Comprehensive Approach to Simulating Large Scale Conformational Changes in Biological Systems Utilizing a Path Collective Variable and New Barrier Restraint

I. B. Kolossvary, W. Sherman

This paper introduces a three-stage method for constructing path collective variables and a new barrier restraint to simulate conformational changes in biomolecules, validated on three pharmaceutical targets.

bioRxiv · Mar 26, 2023 · PreprintBiophysics

Design of a systemic small molecule clinical STING agonist using physics-based simulations and artificial intelligence

B. K. Allen, M. M. Kulkarni, B. Chamberlain, T. Dwight, C. Koh, R. Samant, F. Jernigan, J. Rice, D. Tan, S. Li, K. Marino, H. Huang, E. Chiswick, B. Tesar, S. Sparks, , W. Sherman

This paper designs a small molecule STING agonist, SNX281, using computational methods and AI, showing systemic activity and antitumor effects in mice.

bioRxiv · May 23, 2022 · PreprintCancer Biology

Atomic-Resolution Prediction of Degrader-mediated Ternary Complex Structures by Combining Molecular Simulations with Hydrogen Deuterium Exchange

T. Dixon, D. MacPherson, B. Mostofian, T. Dauzhenka, S. Lotz, D. McGee, S. Shechter, U. Shrestha, R. Wiewiora, Z. A. McDargh, F. Pei, R. Pal, J. V. Ribeiro, T. Wilkerson, V. Sachdeva, , J. A. Izaguirre

This paper predicts atomic-resolution structures of degrader-mediated ternary complexes using combined HDX-MS and molecular dynamics simulations, validated by experimental data.

bioRxiv · Sep 26, 2021 · PreprintBiophysics