Guano morphology has the potential to inform conservation strategies in British bats

por Ware, Roselyn L., Garrod, Benjamin, Macdonald, Hannah, Allaby, Robin G.
Publicado 2020

Prediction of the Closed Conformation and Insights into the Mechanism of the Membrane Enzyme LpxR

por Saunders, Graham M., Bruce Macdonald, Hannah E., Essex, Jonathan W., Khalid, Syma
Publicado 2018

Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical Perturbations

por Bruce Macdonald, Hannah E., Cave-Ayland, Christopher, Ross, Gregory A., Essex, Jonathan W.
Publicado 2018

Water Networks in Complexes between Proteins and FDA-Approved Drugs

por Samways, Marley L., Bruce Macdonald, Hannah E., Taylor, Richard D., Essex, Jonathan W.
Publicado 2022

Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo

por Ross, Gregory A., Bruce Macdonald, Hannah E., Cave-Ayland, Christopher, Cabedo Martinez, Ana I., Essex, Jonathan W.
Publicado 2017

End-to-end differentiable construction of molecular mechanics force fields

por Wang, Yuanqing, Fass, Josh, Kaminow, Benjamin, Herr, John E., Rufa, Dominic, Zhang, Ivy, Pulido, Iván, Henry, Mike, Bruce Macdonald, Hannah E., Takaba, Kenichiro, Chodera, John D.
Publicado 2022