Author

H. E. Bruce Macdonald

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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Organism:bacteria (other)· 1 Approach:deep learning· 1 Research Focus:drug response / drug discovery· 1 Approach:mechanistic / dynamical model· 1 Research Focus:protein folding & dynamics· 1 Assay:protein structure· 1 Approach:statistical model· 1

Frequent Co-Authors

A. E. Roitberg· 1 shared D. A. Rufa· 1 shared G. M. Saunders· 1 shared J. D. Chodera· 1 shared J. Fass· 1 shared J. W. Essex· 1 shared M. Wieder· 1 shared O. Isayev· 1 shared

Activity by Year

2018-2020 · peak 1/yr

Co-Author Collaboration Network

10 top collaborators · 24 mutual co-author links

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1 shared paperBiophysics

A. E. Roitberg

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2 papers

Recent·Most cited

BiophysicsbioRxivPreprintJul 29, 2020

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…·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.

DOI 10.1101/2020.07.29.227959

deep learningstatistical model

𝕏 PostBluesky

BiophysicsbioRxivApr 26, 2018

Prediction of the closed conformation and insights into the mechanism of the membrane enzyme LpxR

G. M. Saunders, H. E. Bruce Macdonald, J. W. Essex, S. Khalid

The paper uses simulations to predict the closed conformation of LpxR and elucidate its mechanism of substrate binding.

DOI 10.1016/j.bpj.2018.09.002

bacteria (other)protein structure

𝕏 PostBluesky