Study of the Affinity between the Protein Kinase PKA and Peptide Substrates Derived from Kemptide Using Molecular Dynamics Simulations and MM/GBSA

Molecular Dynamics Simulation Studies on the Positive Cooperativity of the Kemptide Substrate with Protein Kinase A Induced by the ATP Ligand

(2014) Chaoqun Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case

(2014) Francisco Adasme-Carreño et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Protonation States in Molecular Dynamics Simulations of Peptide Folding and Binding

(2013) Avraham Ben- Shimon et al.   CURRENT PHARMACEUTICAL DESIGN

GPU/CPU Algorithm for Generalized Born/Solvent-Accessible Surface Area Implicit Solvent Calculations

(2012) David E. Tanner et al.   Journal of Chemical Theory and Computation

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

(2012) Robert B. Best et al.   Journal of Chemical Theory and Computation

Free Energy Calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area Method

(2012) Nadine Homeyer et al.   Molecular Informatics

Roles of AMP-activated Protein Kinase in Alzheimer’s Disease

(2012) Zhiyou Cai et al.   NEUROMOLECULAR MEDICINE

Mechanism of kinase inactivation and nonbinding of fratide to GSK3β due to K85M mutation: Molecular dynamics simulation and normal mode analysis

(2011) ShaoYong Lu et al.   BIOPOLYMERS

Virtual screening using molecular simulations

(2011) Tianyi Yang et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS