Author

P. B. Grinaway

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

Signature Assays, Organisms & Methods

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Approach:deep learning· 2 Approach:statistical model· 2 Research Focus:drug response / drug discovery· 1

Frequent Co-Authors

J. D. Chodera· 2 shared J. Fass· 2 shared A. E. Roitberg· 1 shared A. S. Rustenburg· 1 shared D. A. Rufa· 1 shared G. A. Ross· 1 shared H. E. Bruce Macdonald· 1 shared M. Wieder· 1 shared

Activity by Year

2018-2020 · peak 1/yr

Co-Author Collaboration Network

9 top collaborators · 26 mutual co-author links

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2 shared papersBiophysics

J. D. Chodera

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2 papers

Recent·Most cited

Towards chemical accuracy for alchemical free energy calculations with hybrid physics-based machine learning / molecular mechanics potentials

D. A. Rufa, H. E. Bruce Macdonald, J. Fass, M. Wieder, P. B. Grinaway, A. E. Roitberg, O. Isayev, J. D. Chodera

This paper improves the accuracy of alchemical free energy calculations for protein-ligand binding by combining machine learning and molecular mechanics potentials, reducing errors from 0.97 to 0.47 kcal mol-1.

bioRxiv · Jul 29, 2020 · PreprintBiophysics

Biomolecular simulations under realistic macroscopic salt conditions

G. A. Ross, A. S. Rustenburg, P. B. Grinaway, J. Fass, J. D. Chodera

This paper introduces a Monte Carlo osmostat to simulate biomolecules under dynamic salt conditions, showing significant differences in salt concentration distributions compared to fixed-salt simulations.

bioRxiv · Mar 18, 2018Biophysics