Accelerated molecular dynamics simulations of the octopamine receptor using GPUs: discovery of an alternate agonist-binding position

Characterization of the Anopheles gambiae octopamine receptor and discovery of potential agonists and antagonists using a combined computational-experimental approach

(2014) Kevin W Kastner et al.   MALARIA JOURNAL

Free energy landscape of G-protein coupled receptors, explored by accelerated molecular dynamics

(2014) Yinglong Miao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Dynamic Process of β2-Adrenergic Receptor Activation

(2013) Rie Nygaard et al.   CELL

Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units

(2013) Steffen Lindert et al.   Journal of Chemical Theory and Computation

Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways

(2013) Kai J. Kohlhoff et al.   Nature Chemistry

Activation and dynamic network of the M2 muscarinic receptor

(2013) Y. Miao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Action of Molecular Switches in GPCRs - Theoretical and Experimental Studies

(2012) B. Trzaskowski et al.   CURRENT MEDICINAL CHEMISTRY

Routine Access to Millisecond Time Scale Events with Accelerated Molecular Dynamics

(2012) Levi C.T. Pierce et al.   Journal of Chemical Theory and Computation

Allosteric networks in thrombin distinguish procoagulant vs. anticoagulant activities

(2012) P. M. Gasper et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Nucleotide-dependent mechanism of Get3 as elucidated from free energy calculations

(2012) J. Wereszczynski et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structural insights into agonist-induced activation of G-protein-coupled receptors

(2011) Xavier Deupi et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Enhanced Lipid Diffusion and Mixing in Accelerated Molecular Dynamics

(2011) Yi Wang et al.   Journal of Chemical Theory and Computation

Adaptive Accelerated Molecular Dynamics (Ad-AMD) Revealing the Molecular Plasticity of P450cam

(2011) Phineus R. L. Markwick et al.   Journal of Physical Chemistry Letters

Studying functional dynamics in bio-molecules using accelerated molecular dynamics

(2011) Phineus R. L. Markwick et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accessing a Hidden Conformation of the Maltose Binding Protein Using Accelerated Molecular Dynamics

(2011) Denis Bucher et al.   PLoS Computational Biology