Atomistic molecular dynamics simulations of typical and atypical antipsychotic drugs at the dopamine D2 receptor (D2R) elucidates their inhibition mechanism

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

(2016) Ramin Ekhteiari Salmas et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

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

(2015) Ramin Ekhteiari Salmas et al.   BIOPHYSICAL JOURNAL

Discovering novel carbonic anhydrase type IX (CA IX) inhibitors from seven million compounds using virtual screening andin vitroanalysis

(2015) Ramin Ekhteiari Salmas et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

In silicoinvestigation of PARP-1 catalytic domains inholoandapostates for the design of high-affinity PARP-1 inhibitors

(2015) Ramin Ekhteiari Salmas et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

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

Active-State Model of a Dopamine D2 Receptor - Gαi Complex Stabilized by Aripiprazole-Type Partial Agonists

(2014) Ralf C. Kling et al.   PLoS One

Hallucinogenic 5-HT2AR agonists LSD and DOI enhance dopamine D2R protomer recognition and signaling of D2-5-HT2A heteroreceptor complexes

(2013) Dasiel O. Borroto-Escuela et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data

(2013) Jing Huang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular signatures of G-protein-coupled receptors

(2013) A. J. Venkatakrishnan et al.   NATURE

Insights into the structure of class B GPCRs

(2013) Kaspar Hollenstein et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing

(2012) K. Vanommeslaeghe et al.   Journal of Chemical Information and Modeling

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Optimization of the OPLS-AA Force Field for Long Hydrocarbons

(2012) Shirley W. I. Siu et al.   Journal of Chemical Theory and Computation

Discovery of PF-00217830: Aryl piperazine napthyridinones as D2 partial agonists for schizophrenia and bipolar disorder

(2011) Douglas S. Johnson et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Crystal structure of the β2 adrenergic receptor–Gs protein complex

(2011) Søren G. F. Rasmussen et al.   NATURE

Insights into the Molecular Mechanism of hERG1 Channel Activation and Blockade by Drugs

(2010) S. Durdagi et al.   CURRENT MEDICINAL CHEMISTRY

Homology Modeling and Docking Evaluation of Aminergic G Protein-Coupled Receptors

(2010) Fiona M. McRobb et al.   Journal of Chemical Information and Modeling

Interaction of clozapine and its nitrenium ion with rat D2 dopamine receptors: in vitro binding and computational study

(2010) Sébastien Dilly et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Structure of the Human Dopamine D3 Receptor in Complex with a D2/D3 Selective Antagonist

(2010) E. Y. T. Chien et al.   SCIENCE

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

OPLS filtered data can be obtained directly from non-orthogonalized PLS1

(2009) E. K. Kemsley et al.   JOURNAL OF CHEMOMETRICS

A computational study on cannabinoid receptors and potent bioactive cannabinoid ligands: homology modeling, docking, de novo drug design and molecular dynamics analysis

(2009) Serdar Durdagi et al.   MOLECULAR DIVERSITY

The structure and function of G-protein-coupled receptors

(2009) Daniel M. Rosenbaum et al.   NATURE

Identification of a butyrophenone analog as a potential atypical antipsychotic agent: 4-[4-(4-Chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one

(2008) Seth Y. Ablordeppey et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Structural diversity of G protein-coupled receptors and significance for drug discovery

(2008) Malin C. Lagerström et al.   NATURE REVIEWS DRUG DISCOVERY

Allosteric modulators of GPCRs: a novel approach for the treatment of CNS disorders

(2008) P. Jeffrey Conn et al.   NATURE REVIEWS DRUG DISCOVERY

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

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