Mutated form (G52E) of inactive diphtheria toxin CRM197: molecular simulations clearly display effect of the mutation to NAD binding

Molecular Simulations of Solved Co-crystallized X-Ray Structures Identify Action Mechanisms of PDEδ Inhibitors

(2015) Ramin Ekhteiari Salmas et al.   BIOPHYSICAL JOURNAL

Modeling and protein engineering studies of active and inactive states of human dopamine D2 receptor (D2R) and investigation of drug/receptor interactions

(2015) Ramin Ekhteiari Salmas et al.   MOLECULAR DIVERSITY

Investigation of Inhibition Mechanism of Chemokine Receptor CCR5 by Micro-second Molecular Dynamics Simulations

(2015) Ramin Ekhteiari Salmas et al.   Scientific Reports

Elucidation of Conformational States, Dynamics, and Mechanism of Binding in Human κ-Opioid Receptor Complexes

(2014) Georgios Leonis et al.   Journal of Chemical Information and Modeling

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Structural basis for lack of toxicity of the diphtheria toxin mutant CRM197

(2012) E. Malito et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Atomistic Models for Free Energy Evaluation of Drug Binding to Membrane Proteins

(2011) S. Durdagi et al.   CURRENT MEDICINAL CHEMISTRY

Strategies in the Rational Drug Design

(2011) T. Mavromoustakos et al.   CURRENT MEDICINAL CHEMISTRY

Interactions at the bilayer interface and receptor site induced by the novel synthetic pyrrolidinone analog MMK3

(2009) C. Fotakis et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES