Status and Prospects of Molecular Simulations for Drug Discovery
H Verli, C Oostenbrink - Journal of the Brazilian Chemical Society, 2024 - SciELO Brasil
During the past 30 years, molecular simulations (MS) have become increasingly popular
among medicinal chemists, being recognized as a promising tool to reduce drug …
among medicinal chemists, being recognized as a promising tool to reduce drug …
Quantitative Prediction of Dissociation Rates of PYK2 Ligands Using Umbrella Sampling and Milestoning
J Spiriti, CF Wong - Journal of Chemical Theory and Computation, 2024 - ACS Publications
We used umbrella sampling and the milestoning simulation method to study the dissociation
of multiple ligands from protein kinase PYK2. The activation barriers obtained from the …
of multiple ligands from protein kinase PYK2. The activation barriers obtained from the …