Author

A. E. Roitberg

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Biophysics· 1

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

Frequent Co-Authors

D. A. Rufa· 1 shared H. E. Bruce Macdonald· 1 shared J. D. Chodera· 1 shared J. Fass· 1 shared M. Wieder· 1 shared O. Isayev· 1 shared P. B. Grinaway· 1 shared

Activity by Year

2020-2020 · peak 1/yr

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7 top collaborators · 21 mutual co-author links

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1 shared paperBiophysics

D. A. Rufa

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1 paper

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