Author
Listed by name: these papers carry no ORCID for this author, so different people with the same name may be mixed together.
3 papers
Recent·Most cited
Y. Ge, D. C. Wych, M. L. Samways…·D. L. Mobley
The paper compares MD simulation techniques for rehydrating buried water sites in protein-ligand binding, finding that grand outperforms BLUES and normal MD, but water sampling remains challenging.
J. Caceres-Delpiano, L.-P. Wang, J. W. Essex
This paper introduces an automated method to optimise coarse-grained force fields using free energy data from atomistic simulations, improving their accuracy for protein systems.
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.