Computational Prediction of Alanine Scanning and Ligand Binding Energetics in G-Protein Coupled Receptors

Characterization of the dynamic events of GPCRs by automated computational simulations

(2013) Hugo Gutiérrez-de-Terán et al.   BIOCHEMICAL SOCIETY TRANSACTIONS

Mutagenesis and Computational Modeling of Human G-Protein-Coupled Receptor Y2 for Neuropeptide Y and Peptide YY

(2013) Bo Xu et al.   BIOCHEMISTRY

Computational Approaches for Ligand Discovery and Design in Class-A G Protein- Coupled Receptors

(2013) David Rodriguez et al.   CURRENT PHARMACEUTICAL DESIGN

Structure-Function of the G Protein–Coupled Receptor Superfamily

(2012) Vsevolod Katritch et al.   Annual Review of Pharmacology and Toxicology

Discovery of 1,2,4-Triazine Derivatives as Adenosine A2A Antagonists using Structure Based Drug Design

(2012) Miles Congreve et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular Dynamics Simulations Reveal Insights into Key Structural Elements of Adenosine Receptors

(2011) David Rodríguez et al.   BIOCHEMISTRY

Biophysical Mapping of the Adenosine A2AReceptor

(2011) Andrei Zhukov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Computationally-Guided Optimization of a Docking Hit to Yield Catechol Diethers as Potent Anti-HIV Agents

(2011) Mariela Bollini et al.   JOURNAL OF MEDICINAL CHEMISTRY

Ligand discovery from a dopamine D3 receptor homology model and crystal structure

(2011) Jens Carlsson et al.   Nature Chemical Biology

Pathway and mechanism of drug binding to G-protein-coupled receptors

(2011) Ron O. Dror et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Therapeutic potential of neuropeptide Y (NPY) receptor ligands

(2010) Shaun P. Brothers et al.   EMBO Molecular Medicine

Principles of stop-codon reading on the ribosome

(2010) Johan Sund et al.   NATURE

Structures of the CXCR4 Chemokine GPCR with Small-Molecule and Cyclic Peptide Antagonists

(2010) B. Wu et al.   SCIENCE

Cold Adaptation of Enzyme Reaction Rates†

(2008) Sinisa Bjelic et al.   BIOCHEMISTRY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

The 2.6 Angstrom Crystal Structure of a Human A2A Adenosine Receptor Bound to an Antagonist

(2008) V.-P. Jaakola et al.   SCIENCE