Dissection of the difference between the group I metal ions in inhibiting GSK3β: a computational study

Geometric characteristics and energy landscapes of halogen–water–hydrogen bridges at protein–ligand interfaces

(2010) Shao-Yong Lu et al.   CHEMICAL PHYSICS LETTERS

The effect of Li+ on GSK-3 inhibition: Molecular dynamics simulation

(2010) Hao Sun et al.   JOURNAL OF MOLECULAR MODELING

Transition State Analogue Structures of Human Phosphoglycerate Kinase Establish the Importance of Charge Balance in Catalysis

(2010) Matthew J. Cliff et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A comparative QM/MM study of the reaction mechanism of the Hepatitis C virus NS3/NS4A protease with the three main natural substrates NS5A/5B, NS4B/5A and NS4A/4B

(2010) Alejandro Rodríguez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

QM/MM studies of structural and energetic properties of the far-red fluorescent protein HcRed

(2010) Qiao Sun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Substrate Competitive GSK-3 Inhibitors strategy and Implications

(2009) Hagit Eldar-Finkelman et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Effects of magnesium and related divalent metal ions in topoisomerase structure and function

(2009) C. Sissi et al.   NUCLEIC ACIDS RESEARCH

Effect of mutation K85R on GSK-3β: Molecular dynamics simulation

(2008) Hao Sun et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Physical Nature of Intermolecular Interactions within cAMP-Dependent Protein Kinase Active Site: Differential Transition State Stabilization in Phosphoryl Transfer Reaction

(2008) Pawel Szarek et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Spectral Tuning in Visual Pigments: An ONIOM(QM:MM) Study on Bovine Rhodopsin and its Mutants

(2008) Ahmet Altun et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Oxygen Reactivity of the Biferrous Site in the de novo Designed Four Helix Bundle Peptide DFsc: Nature of the “Intermediate” and Reaction Mechanism

(2008) Jennifer R. Calhoun et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Very fast prediction and rationalization of pKa values for protein-ligand complexes

(2008) Delphine C. Bas et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS