Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by Metadynamics Simulations
出版年份 2023 全文链接
标题
Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by Metadynamics Simulations
作者
关键词
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出版物
Journal of Chemical Information and Modeling
Volume 63, Issue 9, Pages 2842-2856
出版商
American Chemical Society (ACS)
发表日期
2023-04-14
DOI
10.1021/acs.jcim.3c00042
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- (2023) Kemel Arafet et al. Journal of Chemical Information and Modeling
- Discovery of Clinical Candidate CHF-6366: A Novel Super-soft Dual Pharmacology Muscarinic Antagonist and β2 Agonist (MABA) for the Inhaled Treatment of Respiratory Diseases
- (2022) Laura Carzaniga et al. JOURNAL OF MEDICINAL CHEMISTRY
- Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective
- (2022) Katya Ahmad et al. Frontiers in Molecular Biosciences
- G Protein-Coupled Receptor–Ligand Dissociation Rates and Mechanisms from τRAMD Simulations
- (2021) Daria B. Kokh et al. Journal of Chemical Theory and Computation
- OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
- (2021) Chao Lu et al. Journal of Chemical Theory and Computation
- Discovery of M3 Antagonist-PDE4 Inhibitor Dual Pharmacology Molecules for the Treatment of Chronic Obstructive Pulmonary Disease
- (2021) Elisabetta Armani et al. JOURNAL OF MEDICINAL CHEMISTRY
- Free-Energy Simulations Support a Lipophilic Binding Route for Melatonin Receptors
- (2021) Gian Marco Elisi et al. Journal of Chemical Information and Modeling
- A Supervised Molecular Dynamics Approach to Unbiased Ligand-Protein Unbinding
- (2020) Giuseppe Deganutti et al. Journal of Chemical Information and Modeling
- Ranking of Ligand Binding Kinetics Using a Weighted Ensemble Approach and Comparison with a Multiscale Milestoning Approach
- (2020) Surl-Hee Ahn et al. Journal of Chemical Information and Modeling
- Accuracy of Molecular Simulation-Based Predictions of koff Values: A Metadynamics Study
- (2020) Riccardo Capelli et al. Journal of Physical Chemistry Letters
- A combined activation mechanism for the glucagon receptor
- (2020) Giulio Mattedi et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation
- (2020) Sergio Decherchi et al. CHEMICAL REVIEWS
- Chasing the full free energy landscape of neuroreceptor/ligand unbinding by metadynamics simulations
- (2019) Riccardo Capelli et al. Journal of Chemical Theory and Computation
- Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A2A Receptor Binders
- (2019) Andrew Potterton et al. Journal of Chemical Theory and Computation
- Second M 3 muscarinic receptor binding site contributes to bronchoprotection by tiotropium
- (2019) Loes E.M. Kistemaker et al. BRITISH JOURNAL OF PHARMACOLOGY
- Investigating Drug–Target Residence Time in Kinases through Enhanced Sampling Simulations
- (2019) Dorothea Gobbo et al. Journal of Chemical Theory and Computation
- Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations
- (2018) Daria B. Kokh et al. Journal of Chemical Theory and Computation
- Structure-guided development of selective M3 muscarinic acetylcholine receptor antagonists
- (2018) Hongtao Liu et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8
- (2017) Donatella Callegari et al. Journal of Chemical Information and Modeling
- Characterizing Drug–Target Residence Time with Metadynamics: How To Achieve Dissociation Rate Efficiently without Losing Accuracy against Time-Consuming Approaches
- (2017) Huiyong Sun et al. Journal of Chemical Information and Modeling
- Metadynamics for Perspective Drug Design: Computationally Driven Synthesis of New Protein–Protein Interaction Inhibitors Targeting the EphA2 Receptor
- (2017) Matteo Incerti et al. JOURNAL OF MEDICINAL CHEMISTRY
- Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations
- (2017) Rodrigo Casasnovas et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Recent advances in dynamic docking for drug discovery
- (2017) Marco De Vivo et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Equilibrium and kinetic selectivity profiling on the human adenosine receptors
- (2016) Dong Guo et al. BIOCHEMICAL PHARMACOLOGY
- Exploiting Free-Energy Minima to Design Novel EphA2 Protein-Protein Antagonists: From Simulation to Experiment and Return
- (2016) Simonetta Russo et al. CHEMISTRY-A EUROPEAN JOURNAL
- Role of Molecular Dynamics and Related Methods in Drug Discovery
- (2016) Marco De Vivo et al. JOURNAL OF MEDICINAL CHEMISTRY
- Free-energy studies reveal a possible mechanism for oxidation-dependent inhibition of MGL
- (2016) Laura Scalvini et al. Scientific Reports
- Design strategies to address kinetics of drug binding and residence time
- (2015) Kevin P. Cusack et al. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- Decoding the Role of Water Dynamics in Ligand–Protein Unbinding: CRF1R as a Test Case
- (2015) Andrea Bortolato et al. Journal of Chemical Information and Modeling
- The drug–target residence time model: a 10-year retrospective
- (2015) Robert A. Copeland NATURE REVIEWS DRUG DISCOVERY
- Kinetics of protein–ligand unbinding: Predicting pathways, rates, and rate-limiting steps
- (2015) Pratyush Tiwary et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Accelerated molecular dynamics simulations of ligand binding to a muscarinic G-protein-coupled receptor
- (2015) Kalli Kappel et al. QUARTERLY REVIEWS OF BIOPHYSICS
- Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations
- (2015) Luca Mollica et al. Scientific Reports
- What can we learn from molecular dynamics simulations for GPCR drug design?
- (2015) Christofer S. Tautermann et al. Computational and Structural Biotechnology Journal
- Investigating Drug–Target Association and Dissociation Mechanisms Using Metadynamics-Based Algorithms
- (2014) Andrea Cavalli et al. ACCOUNTS OF CHEMICAL RESEARCH
- Assessing the Reliability of the Dynamics Reconstructed from Metadynamics
- (2014) Matteo Salvalaglio et al. Journal of Chemical Theory and Computation
- Drug-Target Residence Time-A Case for G Protein-Coupled Receptors
- (2014) Dong Guo et al. MEDICINAL RESEARCH REVIEWS
- Modified T4 Lysozyme Fusion Proteins Facilitate G Protein-Coupled Receptor Crystallogenesis
- (2014) Thor Seneca Thorsen et al. STRUCTURE
- Molecular determinants of drug–receptor binding kinetics
- (2013) Albert C. Pan et al. DRUG DISCOVERY TODAY
- Pharmacokinetics and the drug–target residence time concept
- (2013) Göran Dahl et al. DRUG DISCOVERY TODAY
- Molecular Basis for the Long Duration of Action and Kinetic Selectivity of Tiotropium for the Muscarinic M3 Receptor
- (2013) Christofer S. Tautermann et al. JOURNAL OF MEDICINAL CHEMISTRY
- From Metadynamics to Dynamics
- (2013) Pratyush Tiwary et al. PHYSICAL REVIEW LETTERS
- Structure and dynamics of the M3 muscarinic acetylcholine receptor
- (2012) Andrew C. Kruse et al. NATURE
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- Reorganizing the protein space at the Universal Protein Resource (UniProt)
- (2011) NUCLEIC ACIDS RESEARCH
- Drug–target residence time: critical information for lead optimization
- (2010) Hao Lu et al. CURRENT OPINION IN CHEMICAL BIOLOGY
- Binding kinetics and mechanism of action: toward the discovery and development of better and best in class drugs
- (2010) Rumin Zhang et al. Expert Opinion on Drug Discovery
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- (2009) D. A. Sykes et al. MOLECULAR PHARMACOLOGY
- Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
- (2008) Alessandro Barducci et al. PHYSICAL REVIEW LETTERS
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