… Bradshaw is a postdoctoral research fellow in computational systems chemistry at the
University of Southampton. Before taking up his postdoctoral role he obtained his Ph.D. …

SARS-CoV-2 spike glycoprotein mediates receptor binding and subsequent membrane
fusion. It exists in a range of conformations, including a closed state unable to bind the ACE2 …

… (13) In this study, HDXer, a python package developed by Bradshaw et al. (11) was used to
recreate HDX-MS experimental observables by computing HDX-MS data from biomolecular …

… MW is the molecular weight of cyclised product; RT is the retention time of product peak on …
MW is the molecular weight of cyclised product; RT is the retention time of product peak on RP…

… that CypA provides a well-suited test case to evaluate the ability of the AMOEBA force field
to re-create electric fields in protein active sites, which would provide a much faster route to …

Hydrogen-deuterium exchange combined with mass spectrometry (HDX-MS) is a widely
applied biophysical technique that probes the structure and dynamics of biomolecules without …

The effects of electronic polarization in biomolecular interactions will differ depending on
the local dielectric constant of the environment, such as in solvent, DNA, proteins, and …

HDX-MS has emerged as a powerful tool to interrogate the structure and dynamics of proteins
and their complexes. Recent advances in the methodology and instrumentation have …

The human GlyT1 glycine transporter requires chloride for its function. However, the mechanism
by which Cl − exerts its influence is unknown. To examine the role that Cl − plays in the …

Noncovalent interactions underlie nearly all molecular processes in the condensed phase
from solvation to catalysis. Their quantification within a physically consistent framework …