Monoamine transporters: insights from molecular dynamics simulations

Enhanced sampling techniques in molecular dynamics simulations of biological systems

(2015) Rafael C. Bernardi et al.   BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS

Molecular dynamics simulations of large macromolecular complexes

(2015) Juan R Perilla et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Neurotransmitter and psychostimulant recognition by the dopamine transporter

(2015) Kevin H. Wang et al.   NATURE

X-ray structures of Drosophila dopamine transporter in complex with nisoxetine and reboxetine

(2015) Aravind Penmatsa et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Computational modeling of the N-terminus of the human dopamine transporter and its interaction with PIP2-containing membranes

(2015) George Khelashvili et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Amphetamines, new psychoactive drugs and the monoamine transporter cycle

(2015) Harald H. Sitte et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

X-ray structures of Drosophila dopamine transporter in complex with nisoxetine and reboxetine

(2015) Aravind Penmatsa et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Insights to ligand binding to the monoamine transporters—from homology modeling to LeuBAT and dDAT

(2015) Heidi Koldsø et al.   Frontiers in Pharmacology

Computational and Biochemical Docking of the Irreversible Cocaine Analog RTI 82 Directly Demonstrates Ligand Positioning in the Dopamine Transporter Central Substrate-binding Site

(2014) Rejwi Acharya Dahal et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Lipid14: The Amber Lipid Force Field

(2014) Callum J. Dickson et al.   Journal of Chemical Theory and Computation

A mechanism for intracellular release of Na+ by neurotransmitter/sodium symporters

(2014) Lina Malinauskaite et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Conformational changes in dopamine transporter intracellular regions upon cocaine binding and dopamine translocation

(2014) Yvette Dehnes et al.   NEUROCHEMISTRY INTERNATIONAL

New design strategies for antidepressant drugs

(2013) Kalyan Immadisetty et al.   Expert Opinion on Drug Discovery

The Two Na+Sites in the Human Serotonin Transporter Play Distinct Roles in the Ion Coupling and Electrogenicity of Transport

(2013) Bruce Felts et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Rapid parameterization of small molecules using the force field toolkit

(2013) Christopher G. Mayne et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

SLC6 transporters: Structure, function, regulation, disease association and therapeutics

(2013) Akula Bala Pramod et al.   MOLECULAR ASPECTS OF MEDICINE

Structural basis for action by diverse antidepressants on biogenic amine transporters

(2013) Hui Wang et al.   NATURE

X-ray structure of dopamine transporter elucidates antidepressant mechanism

(2013) Aravind Penmatsa et al.   NATURE

Ligand Induced Conformational Changes of the Human Serotonin Transporter Revealed by Molecular Dynamics Simulations

(2013) Heidi Koldsø et al.   PLoS One

Mutational Analysis of the High-Affinity Zinc Binding Site Validates a Refined Human Dopamine Transporter Homology Model

(2013) Thomas Stockner et al.   PLoS Computational Biology

Monoamine Transporter Structure, Function, Dynamics, and Drug Discovery: A Computational Perspective

(2012) Sankar Manepalli et al.   AAPS Journal

Binding of the Amphetamine-like 1-Phenyl-piperazine to Monoamine Transporters

(2012) Kasper Severinsen et al.   ACS Chemical Neuroscience

Comparative Modeling of the Human Monoamine Transporters: Similarities in Substrate Binding

(2012) Heidi Koldsø et al.   ACS Chemical Neuroscience

Biomolecular Simulation: A Computational Microscope for Molecular Biology

(2012) Ron O. Dror et al.   Annual Review of Biophysics

Steric Hindrance Mutagenesis in the Conserved Extracellular Vestibule Impedes Allosteric Binding of Antidepressants to the Serotonin Transporter

(2012) Per Plenge et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Insights from molecular dynamics: The binding site of cocaine in the dopamine transporter and permeation pathways of substrates in the leucine and dopamine transporters

(2012) Bonnie A. Merchant et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

X-ray structures of LeuT in substrate-free outward-open and apo inward-open states

(2012) Harini Krishnamurthy et al.   NATURE

It takes two to transport, or is it one?

(2012) Hyun-Ho Lim et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

A Conserved Asparagine Residue in Transmembrane Segment 1 (TM1) of Serotonin Transporter Dictates Chloride-coupled Neurotransmitter Transport

(2011) L. Keith Henry et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

To be, or not to be two sites: that is the question about LeuT substrate binding

(2011) Nicolas Reyes et al.   JOURNAL OF GENERAL PHYSIOLOGY

Substrate binding and translocation of the serotonin transporter studied by docking and molecular dynamics simulations

(2011) Mari Gabrielsen et al.   JOURNAL OF MOLECULAR MODELING

Dopamine Transport by the Serotonin Transporter: A Mechanistically Distinct Mode of Substrate Translocation

(2011) M. B. Larsen et al.   JOURNAL OF NEUROSCIENCE

SLC6 Neurotransmitter Transporters: Structure, Function, and Regulation

(2011) A. S. Kristensen et al.   PHARMACOLOGICAL REVIEWS

The Substrate-Driven Transition to an Inward-Facing Conformation in the Functional Mechanism of the Dopamine Transporter

(2011) Jufang Shan et al.   PLoS One

Molecular determinants for selective recognition of antidepressants in the human serotonin and norepinephrine transporters

(2011) J. Andersen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Unbiased Simulations Reveal the Inward-Facing Conformation of the Human Serotonin Transporter and Na+ Ion Release

(2011) Heidi Koldsø et al.   PLoS Computational Biology

The structural basis of secondary active transport mechanisms

(2010) Lucy R. Forrest et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

The N Terminus of Monoamine Transporters Is a Lever Required for the Action of Amphetamines

(2010) Sonja Sucic et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

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

The Two Enantiomers of Citalopram Bind to the Human Serotonin Transporter in Reversed Orientations

(2010) Heidi Koldsø et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ion/substrate-dependent conformational dynamics of a bacterial homolog of neurotransmitter:sodium symporters

(2010) Derek P Claxton et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Improved side-chain torsion potentials for the Amber ff99SB protein force field

(2010) Kresten Lindorff-Larsen et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Recent advances in the understanding of the interaction of antidepressant drugs with serotonin and norepinephrine transporters

(2009) Jacob Andersen et al.   CHEMICAL COMMUNICATIONS

Location of the Antidepressant Binding Site in the Serotonin Transporter

(2009) Jacob Andersen et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Mutational Mapping and Modeling of the Binding Site for (S)-Citalopram in the Human Serotonin Transporter

(2009) Jacob Andersen et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Binding and Orientation of Tricyclic Antidepressants within the Central Substrate Site of the Human Serotonin Transporter

(2009) Steffen Sinning et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

(2009) K. Vanommeslaeghe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Mechanism for Cocaine Blocking the Transport of Dopamine: Insights from Molecular Modeling and Dynamics Simulations

(2009) Xiaoqin Huang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Antidepressant specificity of serotonin transporter suggested by three LeuT–SSRI structures

(2009) Zheng Zhou et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

The Rocking Bundle: A Mechanism for Ion-Coupled Solute Flux by Symmetrical Transporters

(2009) Lucy R. Forrest et al.   PHYSIOLOGY

Molecular dynamics of leucine and dopamine transporter proteins in a model cell membrane lipid bilayer

(2009) Patrick C. Gedeon et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

The molecular interactions of buspirone analogues with the serotonin transporter

(2008) Małgorzata Jarończyk et al.   BIOORGANIC & MEDICINAL CHEMISTRY

An Intracellular Interaction Network Regulates Conformational Transitions in the Dopamine Transporter

(2008) Julie Kniazeff et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Binding of Serotonin to the Human Serotonin Transporter. Molecular Modeling and Experimental Validation

(2008) Leyla Celik et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Mechanism of a Neurotransmitter:Sodium Symporter—Inward Release of Na+ and Substrate Is Triggered by Substrate in a Second Binding Site

(2008) Lei Shi et al.   MOLECULAR CELL

A Juxtamembrane Mutation in the N Terminus of the Dopamine Transporter Induces Preference for an Inward-Facing Conformation

(2008) B. Guptaroy et al.   MOLECULAR PHARMACOLOGY

Mechanism for alternating access in neurotransmitter transporters

(2008) L. R. Forrest et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A Competitive Inhibitor Traps LeuT in an Open-to-Out Conformation

(2008) S. K. Singh et al.   SCIENCE

Monoamine transporters and psychostimulant addiction

(2007) Leonard L. Howell et al.   BIOCHEMICAL PHARMACOLOGY