Free-Energy Simulations Support a Lipophilic Binding Route for Melatonin Receptors

Discovery of ACH-000143: A Novel Potent and Peripherally Preferred Melatonin Receptor Agonist that Reduces Liver Triglycerides and Steatosis in Diet-Induced Obese Rats

(2021) Marcos Antonio Ferreira et al.   JOURNAL OF MEDICINAL CHEMISTRY

N ‐(Anilinoethyl)amide Melatonergic Ligands with Improved Water Solubility and Metabolic Stability

(2021) Francesca Ferlenghi et al.   ChemMedChem

Ligand binding at the protein–lipid interface: strategic considerations for drug design

(2021) Jian Payandeh et al.   NATURE REVIEWS DRUG DISCOVERY

Cryo-EM structure of the human MT1–Gi signaling complex

(2021) Hiroyuki H. Okamoto et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Elucidating the Catalytic Reaction Mechanism of Orotate Phosphoribosyltransferase by Means of X-ray Crystallography and Computational Simulations

(2020) Maite Roca et al.   ACS Catalysis

Melatonin receptor ligands: A pharmaco‐chemical perspective

(2020) Jean A. Boutin et al.   JOURNAL OF PINEAL RESEARCH

Cellular absorption of small molecules: free energy landscapes of melatonin binding at phospholipid membranes

(2020) Huixia Lu et al.   Scientific Reports

N-Acylethanolamine Acid Amidase (NAAA): Mechanism of Palmitoylethanolamide Hydrolysis Revealed by Mechanistic Simulations

(2020) Laura Scalvini et al.   ACS Catalysis

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

(2019) Katarina Roos et al.   Journal of Chemical Theory and Computation

Does the lipid bilayer orchestrate access and binding of ligands to transmembrane orthosteric/allosteric sites of GPCRs?

(2019) Christopher Tytus Szlenk et al.   MOLECULAR PHARMACOLOGY

XFEL structures of the human MT2 melatonin receptor reveal the basis of subtype selectivity

(2019) Linda C. Johansson et al.   NATURE

Structural basis of ligand recognition at the human MT1 melatonin receptor

(2019) Benjamin Stauch et al.   NATURE

Molecular basis for high-affinity agonist binding in GPCRs

(2019) Tony Warne et al.   SCIENCE

Melatonin Target Proteins: Too Many or Not Enough?

(2019) Lei Liu et al.   Frontiers in Endocrinology

Identification of Bivalent Ligands with Melatonin Receptor Agonist and Fatty Acid Amide Hydrolase (FAAH) Inhibitory Activity That Exhibit Ocular Hypotensive Effect in the Rabbit

(2018) Gilberto Spadoni et al.   JOURNAL OF MEDICINAL CHEMISTRY

Emerging Structural Biology of Lipid G-Protein Coupled Receptors

(2018) Martin Audet et al.   PROTEIN SCIENCE

Bitopic Ligands and Metastable Binding Sites: Opportunities for G Protein-Coupled Receptor (GPCR) Medicinal Chemistry

(2017) Philipp Fronik et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structural basis for the cooperative allosteric activation of the free fatty acid receptor GPR40

(2017) Jun Lu et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Structural basis for the cooperative allosteric activation of the free fatty acid receptor GPR40

(2017) Jun Lu et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

MT1and MT2Melatonin Receptors: A Therapeutic Perspective

(2016) Jiabei Liu et al.   Annual Review of Pharmacology and Toxicology

Update on melatonin receptors: IUPHAR Review 20

(2016) Ralf Jockers et al.   BRITISH JOURNAL OF PHARMACOLOGY

Role of Molecular Dynamics and Related Methods in Drug Discovery

(2016) Marco De Vivo et al.   JOURNAL OF MEDICINAL CHEMISTRY

High-resolution crystal structure of the human CB1 cannabinoid receptor

(2016) Zhenhua Shao et al.   NATURE

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

High membrane permeability for melatonin

(2015) Haijie Yu et al.   JOURNAL OF GENERAL PHYSIOLOGY

CHARMM-GUIMembrane Buildertoward realistic biological membrane simulations

(2014) Emilia L. Wu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Melatonin MT1and MT2receptors display different molecular pharmacologies only in the G-protein coupled state

(2013) Céline Legros et al.   BRITISH JOURNAL OF PHARMACOLOGY

Endogenous lipid activated G protein-coupled receptors: Emerging structural features from crystallography and molecular dynamics simulations

(2013) Dow P. Hurst et al.   CHEMISTRY AND PHYSICS OF LIPIDS

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

(2013) Art D. Bochevarov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

MT1 and MT2 Melatonin Receptors: Ligands, Models, Oligomers, and Therapeutic Potential

(2013) Darius. P. Zlotos et al.   JOURNAL OF MEDICINAL CHEMISTRY

A Catalytic Mechanism for Cysteine N-Terminal Nucleophile Hydrolases, as Revealed by Free Energy Simulations

(2012) Alessio Lodola et al.   PLoS One

Crystal Structure of a Lipid G Protein-Coupled Receptor

(2012) M. A. Hanson et al.   SCIENCE

Bridging the gap: bitopic ligands of G-protein-coupled receptors

(2012) J. Robert Lane et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Methyl Phosphate Dianion Hydrolysis in Solution Characterized by Path Collective Variables Coupled with DFT-Based Enhanced Sampling Simulations

(2011) Davide Branduardi et al.   Journal of Chemical Theory and Computation

Convergence and error estimation in free energy calculations using the weighted histogram analysis method

(2011) Fangqiang Zhu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

OPM database and PPM web server: resources for positioning of proteins in membranes

(2011) Mikhail A. Lomize et al.   NUCLEIC ACIDS RESEARCH

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

Diversity and modularity of G protein-coupled receptor structures

(2011) Vsevolod Katritch et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Design, synthesis and pharmacological evaluation of novel naphthalenic derivatives as selective MT1 melatoninergic ligands

(2010) Christophe Mésangeau et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Free-Energy-Based Methods for Binding Profile Determination in a Congeneric Series of CDK2 Inhibitors

(2010) Jérémy Fidelak et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Melatonin—A pleiotropic, orchestrating regulator molecule

(2010) Rüdiger Hardeland et al.   PROGRESS IN NEUROBIOLOGY

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations

(2008) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS