Somatic mutations in isocitrate dehydrogenase 1 or 2 (IDH1/2) contribute to the pathogenesis
of cancer via production of the "oncometabolite" D-2-hydroxyglutarate (D-2HG). Elevated D…

Alchemical free energy methods with molecular mechanics (MM) force fields are now widely
used in the prioritization of small molecules for synthesis in structure-enabled drug …

Biomolecular simulations are typically performed in an aqueous environment where the
number of ions remains fixed for the duration of the simulation, generally with either a minimally …

Accurately predicting protein–ligand binding affinities and binding modes is a major goal in
computational chemistry, but even the prediction of ligand binding modes in proteins poses …

The rapidly expanding body of available genomic and protein structural data provides a rich
resource for understanding protein dynamics with biomolecular simulation. While …

182a Monday, February 9, 2015 nearly 1000 molecular dynamics simulations of liquids
containing drug-like atom types. We compare our simulations to an extensive database of …

Somatic mutations in isocitrate dehydrogenase 1 or 2 (IDH1/2) contribute to the pathogenesis
of cancer via production of the ‘oncometabolite’ D-2-hydroxyglutarate (D-2HG). Elevated D-…

Understanding the specificity of kinase inhibitors has tremendous therapeutic significance.
To predict inhibitor selectivity computationally, an iterative approach incorporating …

Mechanical forces generated by cells mediate shape changes that occur during essential
life processes including polarization, division and spreading. While the cell cytoskeleton is …

We produced MBP-tagged and biotinylated peptides for studying the interaction between
aldolase and TRAP using surface plasmon resonance. We have screened the Medicines for …