… structural information. For regulation of kinase activity, we focus on the cAMP-binding protein
kinase … , NMR, and millisecond molecular dynamics simulations is opening a new world for …

… to guide absolute binding free- energy molecular dynamics simulations of 74 protein- ligand
… ∆Greorg and ∆EPotts identified in this study reveals that the conformational landscape has a …

… simulation, the SuMD, into account in a case study, revealing the unbinding pathway of the
anticancer drug dasatinib from its target protein, the c-SRC kinase… kinetic and thermodynamic …

… , thermodynamics and kinetics of biomolecular recognition. … successfully captured to the Src
protein kinase, Citation13 the β 1 … This study reveals a novel allosteric site that is expected to …

… kinase (PLKs) and pyrazol inhibitors was performed using 3D-QSAR modeling, molecular
docking, and MD simulations … or yellow shows a positive contribution to the biological activity, …

… The serine/threonine kinases p38y and PLK1 promote … The previous quantitative structure
activity relationship models were … The most promising compound revealed higher activity than …

… This investigation revealed the … molecular docking and molecular dynamics simulation
studies on taxifolin targeting W80R mutant protein of protein kinase B/serine- threonine kinase/…

… revealed strong resemblance with it's counterparts from other living organisms, with overall
folds forming a clamp like structure… in regulating PfCDPK1 activity, we tested kinase activity of …

… on S protein stability and solubility through molecular dynamic (MD) simulation in a 100 ns
(ns) … Our results revealed that the SASA of all variants dramatically decreased during the …

… Impact: Molecular dynamics simulations reveal that L528W … that predicts the thermodynamic
stability changes caused by … domains that participate in kinase activity. Orange represents …