Accelerated molecular dynamics simulations of ligand binding to a muscarinic G-protein-coupled receptor

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

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

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Automated Force Field Parameterization for Nonpolarizable and Polarizable Atomic Models Based on Ab Initio Target Data

(2013) Lei Huang et al.   Journal of Chemical Theory and Computation

Activation and allosteric modulation of a muscarinic acetylcholine receptor

(2013) Andrew C. Kruse et al.   NATURE

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

Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges

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

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

Routine Access to Millisecond Time Scale Events with Accelerated Molecular Dynamics

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

Structure of the human M2 muscarinic acetylcholine receptor bound to an antagonist

(2012) Kazuko Haga et al.   NATURE

Structural biology: Muscarinic receptors become crystal clear

(2012) Rebecca L. Kow et al.   NATURE

Structure and dynamics of the M3 muscarinic acetylcholine receptor

(2012) Andrew C. Kruse et al.   NATURE

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

Effects of olanzapine on muscarinic M3 receptor binding density in the brain relates to weight gain, plasma insulin and metabolic hormone levels

(2011) Katrina Weston-Green et al.   EUROPEAN NEUROPSYCHOPHARMACOLOGY

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

How Does a Drug Molecule Find Its Target Binding Site?

(2011) Yibing Shan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Studying functional dynamics in bio-molecules using accelerated molecular dynamics

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

Activation mechanism of the  2-adrenergic receptor

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

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

A Smoothed Backbone-Dependent Rotamer Library for Proteins Derived from Adaptive Kernel Density Estimates and Regressions

(2011) Maxim V. Shapovalov et al.   STRUCTURE

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

(2010) Jeffery B. Klauda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

G protein-coupled receptors: novel targets for drug discovery in cancer

(2010) Rosamaria Lappano et al.   NATURE REVIEWS DRUG DISCOVERY

RGS4 is a negative regulator of insulin release from pancreatic β-cells in vitro and in vivo

(2010) Inigo Ruiz de Azua et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Full and Partial Agonists of Muscarinic M3 Receptors Reveal Single and Oscillatory Ca2+ Responses by  2-Adrenoceptors

(2009) N. Kurian et al.   JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS

Binding of Orthosteric Ligands to the Allosteric Site of the M2 Muscarinic Cholinergic Receptor

(2008) D. S. Redka et al.   MOLECULAR PHARMACOLOGY

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

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