… -ATP states using the thermodynamic cycle depicted in Figure … We use a Born–Oppenheimer
molecular dynamics simulation … In agreement with our results, recent work in PKA shows a …

… local-scaled molecular dynamics (MD) simulation enabled in GROMACS software to explore
the unbinding mechanism of a total of 41 type I and type II kinase inhibitors. Our simulation …

… After all thermodynamic properties had stabilized, the molecular system was simulated for
… Our conformation analyses have revealed that activating mutations or phosphorylation can …

… Structural network analysis reveals that the phosphorylation causes structural … domain
between residues 490 and 550 that suppresses kinase activity as well as other different protein-…

… molecular modeling and molecular dynamics simulations to study the structural and
conformational properties of the WNK kinase … It is evident that the kinase domain of WNK shows ∼ …

… functions are very different. This is due to the fact that the structural elements supporting
the kinase activation exhibit modest variations in the sequencing and dynamic properties (Huse …

… Here, we performed molecular dynamics (MD) simulations, … ’s selectivity based on the
crystal structures of Abl, Src, and their … MD simulations revealed that the conformation of the …

… The present study has utilized the MDS technique to reveal the impact … thermodynamically
stable structure which has been lost due to G2019S mutation and leads to the unstable kinase …

… The computational calculations revealed that amygdalin … caused via adhesion kinases
(dynamic intracellular structures). … the kinetic and thermodynamic properties of holo and apo forms …

… accelerated molecular dynamics (GaMD) simulations followed … To reveal structural fluctuations
of the JH2 through GaMD … Molecular dynamics simulations of the dynamic and energetic …