A 10-ns molecular dynamics simulation of mouse acetylcholinesterase was analyzed, with
special attention paid to the fluctuation in the width of the gorge and opening events of the …

A method is developed for performing classical explicit-solvent molecular dynamics (MD)
simulations at constant p H , where the protonation state of each ionizable (titratable) group in …

Volatile small molecules, including the short-chain fatty acids (SCFAs), acetate and propionate,
released by the gut microbiota from the catabolism of nondigestible starches, can act in a …

Recent clinical reports have highlighted the need for wild-type (WT) and mutant dual inhibitors
of c-MET kinase for the treatment of cancer. We report herein a novel chemical series of …

Nematodes causing lymphatic filariasis and onchocerciasis rely on their bacterial endosymbiont,
Wolbachia, for survival and fecundity, making Wolbachia a promising therapeutic target…

Starting from our previously described PI3Kγ inhibitors, we describe the exploration of
structure–activity relationships that led to the discovery of highly potent dual PI3Kγδ inhibitors. We …

MAT2a is a methionine adenosyltransferase that synthesizes the essential metabolite S-adenosylmethionine
(SAM) from methionine and ATP. Tumors bearing the co-deletion of p16 …

Fragment based drug discovery is a critical part of the lead generation toolbox and relies
heavily on a readily available, high quality fragment library. Over years of use, the AstraZeneca …

The acidostat method previously developed for performing explicit-solvent molecular dynamics
simulations at constant pH (J. Chem. Phys. 2001, 114, 9706) is applied to polyfunctional …

Patients from one municipality in Sweden utilizing primary health care (PHC) during 1998
and 1999 have been categorized into 81 groups. The groups show each patient's own case‐…