Mechanism of H2O2 decomposition on transition metal oxide surfaces Posted on September 8, 2015December 13, 2024 by Anonymous
Structures of Protonated Arginine Dimer and Bradykinin Investigated by Density Functional Theory: Further Support for Stable Gas-Phase Salt Bridges Posted on September 8, 2015December 13, 2024 by Anonymous
A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: Parameterization against experimental and CCSD(T)-F12 heats of formation Posted on September 8, 2015December 13, 2024 by Anonymous
Identifying and characterizing binding sites and assessing druggability Posted on September 8, 2015December 13, 2024 by Anonymous
Oxygen-evolving Mn cluster in photosystem II: The protonation pattern and oxidation state in the high-resolution crystal structure Posted on September 8, 2015December 13, 2024 by Anonymous
New method for fast and accurate binding-site identification and analysis Posted on September 8, 2015December 13, 2024 by Anonymous
Exploring protein flexibility: Incorporating structural ensembles from crystal structures and simulation into virtual screening protocols Posted on September 8, 2015December 13, 2024 by Anonymous
Improving the prediction of absolute solvation free energies using the next generation OPLS force field Posted on September 8, 2015December 13, 2024 by Anonymous
Novel ‘-Aminobutyric Acid ‘1 Receptor Antagonists; Synthesis, Pharmacological Activity and Structure-Activity Relationships Posted on September 8, 2015December 13, 2024 by Anonymous
Steric hindrance mutagenesis in the conserved extracellular vestibule impedes allosteric binding of antidepressants to the serotonin transporter Posted on September 8, 2015December 13, 2024 by Anonymous
QSAR models for prediction of glycogen synthase kinase-3′ inhibitory activity of indirubin derivatives Posted on September 8, 2015December 13, 2024 by Anonymous