Since its inception nearly a half century ago, CHARMM has been playing a central role in
computational biochemistry and biophysics. Commensurate with the developments in …

The relationship between protein dynamics and function is a subject of considerable
contemporary interest. Although protein motions are frequently observed during ligand …

This work provides an up-to-date account of the use of electron-volt neutron spectroscopy in
materials research. This is a growing area of neutron science, capitalising upon the unique …

Combined quantum mechanics/molecular mechanics molecular dynamics simulations
reveal that the M20 loop conformational dynamics of dihydrofolate reductase (DHFR) is …

The complexity of cancer and the vast amount of experimental data available have made
computer-aided approaches necessary. Biomolecular modelling techniques are becoming …

Cancer is a complex disease that is characterized by uncontrolled growth and division of
cells. It involves a complex interplay between genetic and environmental factors that lead to …

Lithium diffusion in olivine phosphates has been widely studied both experimentally and
theoretically. However, nuclear quantum effects (NQEs) of the Li ions have not been …

Enzymes are extraordinarily effective catalysts evolved to perform well-defined and highly
specific chemical transformations. Studying the nature of rate enhancements and the …

In the present study, we address the effect of active site structure and dynamics of different
dihydrofolate reductase (DHFR) isoforms on the p K a of the bound substrate 7, 8 …

The optimal description of the reaction coordinate in chemical systems is of great importance
in simulating condensed phase reactions. In the current work, we present a collective …