Cargando…

MD Simulations Revealing Special Activation Mechanism of Cannabinoid Receptor 1

Cannabinoid receptor 1 (CB1) is a G protein-coupled receptor (GPCR) that is gaining much interest for its regulating role in the central nervous system and its value as a drug target. Structures of CB1 in inactive and active states have revealed conformational change details that are not common in o...

Descripción completa

Detalles Bibliográficos
Autores principales:	Wu, Yiran, Li, Xuanxuan, Hua, Tian, Liu, Zhi-Jie, Liu, Haiguang, Zhao, Suwen
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2022
Materias:	Molecular Biosciences
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9004671/ https://www.ncbi.nlm.nih.gov/pubmed/35425811 http://dx.doi.org/10.3389/fmolb.2022.860035

Ejemplares similares

MD Simulations on a Well-Built Docking Model Reveal Fine Mechanical Stability and Force-Dependent Dissociation of Mac-1/GPIbα Complex
por: Jiang, Xiaoyan, et al.
Publicado: (2021)

Perspectives on High-Throughput Ligand/Protein Docking With Martini MD Simulations
por: Souza, Paulo C. T., et al.
Publicado: (2021)

Exploring K( v )1.2 Channel Inactivation Through MD Simulations and Network Analysis
por: Costa, Flavio, et al.
Publicado: (2021)

Determining Complex Structures using Docking Method with Single Particle Scattering Data
por: Wang, Hongxiao, et al.
Publicado: (2017)

Identification of novel inhibitors for SARS-CoV-2 as therapeutic options using machine learning-based virtual screening, molecular docking and MD simulation
por: Samad, Abdus, et al.
Publicado: (2023)

Editorial: Mechanisms, thermodynamics and kinetics of ligand binding revealed from molecular simulations and machine learning
por: Miao, Yinglong, et al.
Publicado: (2023)

Exploring the deactivation mechanism of human β (2) adrenergic receptor by accelerated molecular dynamic simulations
por: Chen, Jianzhong, et al.
Publicado: (2022)

Mechanism for the Unfolding of the TOP7 Protein in Steered Molecular Dynamics Simulations as Revealed by Mutual Information Analysis
por: Perišić, Ognjen, et al.
Publicado: (2021)

Editorial: Combined artificial intelligence and molecular dynamics (AI-MD) methods
por: Zhang, Leili, et al.
Publicado: (2022)

Microsecond-long simulation reveals the molecular mechanism for the dual inhibition of falcipain-2 and falcipain-3 by antimalarial lead compounds
por: Danazumi, Ammar Usman, et al.
Publicado: (2022)

Inhibition Mechanism of Indoleamine 2, 3-Dioxygenase 1 (IDO1) by Amidoxime Derivatives and Its Revelation in Drug Design: Comparative Molecular Dynamics Simulations
por: Liu, Xinyu, et al.
Publicado: (2020)

Effect of Cholesterol on C99 Dimerization: Revealed by Molecular Dynamics Simulations
por: Li, Cheng-Dong, et al.
Publicado: (2022)

pH-Induced Local Unfolding of the Phl p 6 Pollen Allergen From cpH-MD
por: Hofer, Florian, et al.
Publicado: (2021)

Binding Mechanisms of Intrinsically Disordered Proteins: Theory, Simulation, and Experiment
por: Mollica, Luca, et al.
Publicado: (2016)

Hybrid MM/CG Webserver: Automatic Set Up of Molecular Mechanics/Coarse-Grained Simulations for Human G Protein-Coupled Receptor/Ligand Complexes
por: Schneider, Jakob, et al.
Publicado: (2020)

Tumor Microenvironment Heterogeneity-Based Score System Predicts Clinical Prognosis and Response to Immune Checkpoint Blockade in Multiple Colorectal Cancer Cohorts
por: Wang, Hufei, et al.
Publicado: (2022)

Coarse-Grained Simulation of Mechanical Properties of Single Microtubules With Micrometer Length
por: Zha, Jinyin, et al.
Publicado: (2021)

Network Simulations Reveal Molecular Signatures of Vulnerability to Age-Dependent Stress and Tau Accumulation
por: Hoffman, Timothy E., et al.
Publicado: (2020)

Fibril Surface-Dependent Amyloid Precursors Revealed by Coarse-Grained Molecular Dynamics Simulation
por: Ma, Yuan-Wei, et al.
Publicado: (2021)

Understanding Ligand Binding to G-Protein Coupled Receptors Using Multiscale Simulations
por: Alfonso-Prieto, Mercedes, et al.
Publicado: (2019)

RNA-Seq Technology Reveals the Mechanism of SDT Combined With Novel Nanobubbles Against HCC
por: Shang, Haitao, et al.
Publicado: (2022)

Deciphering the Mechanism of Inhibition of SERCA1a by Sarcolipin Using Molecular Simulations
por: Barbot, Thomas, et al.
Publicado: (2021)

Corrigendum: Fibril Surface-Dependent Amyloid Precursors Revealed by Coarse-Grained Molecular Dynamics Simulation
por: Ma, Yuan-Wei, et al.
Publicado: (2022)

Theoretical Exploring Selective-Binding Mechanisms of JAK3 by 3D-QSAR, Molecular Dynamics Simulation and Free Energy Calculation
por: Zhu, Jingyu, et al.
Publicado: (2020)

The Impact of Mutation L138F/L210F on the Orai Channel: A Molecular Dynamics Simulation Study
por: Zhang, Xiaoqian, et al.
Publicado: (2021)

Unraveling the Molecular Mechanism of Pre-mRNA Splicing From Multi-Scale Simulations
por: Casalino, Lorenzo, et al.
Publicado: (2019)

Corrigendum: Deciphering the mechanism of inhibition of SERCA1a by sarcolipin using molecular simulations
por: Barbot, Thomas, et al.
Publicado: (2022)

Bioinformatic Analysis Combined With Experimental Validation Reveals Novel Hub Genes and Pathways Associated With Focal Segmental Glomerulosclerosis
por: Hou, Yan-Pei, et al.
Publicado: (2022)

Systematic analysis reveals novel insight into the molecular determinants of function, diversity and evolution of sweet taste receptors T1R2/T1R3 in primates
por: Wang, Congrui, et al.
Publicado: (2023)

Unraveling key interactions and the mechanism of demethylation during hAGT-mediated DNA repair via simulations
por: T. G., Shruti, et al.
Publicado: (2022)

Mechanism of Peptide Agonist Binding in CXCR4 Chemokine Receptor
por: Pawnikar, Shristi, et al.
Publicado: (2022)

Combining Coarse-Grained Simulations and Single Molecule Analysis Reveals a Three-State Folding Model of the Guanidine-II Riboswitch
por: Fuks, Christin, et al.
Publicado: (2022)

Mechanical homeostasis imbalance in hepatic stellate cells activation and hepatic fibrosis
por: Zhao, Yuan-Quan, et al.
Publicado: (2023)

Molecular Simulation of Oncostatin M and Receptor (OSM–OSMR) Interaction as a Potential Therapeutic Target for Inflammatory Bowel Disease
por: Du, Qingqing, et al.
Publicado: (2020)

Exploring the Conformational Impact of Glycine Receptor TM1-2 Mutations Through Coarse-Grained Analysis and Atomistic Simulations
por: Mhashal, Anil Ranu, et al.
Publicado: (2022)

Exploring the misfolding and self-assembly mechanism of TTR (105–115) peptides by all-atom molecular dynamics simulation
por: Zhang, Yuqi, et al.
Publicado: (2022)

Combining docking, molecular dynamics simulations, AD-MET pharmacokinetics properties, and MMGBSA calculations to create specialized protocols for running effective virtual screening campaigns on the autoimmune disorder and SARS-CoV-2 main protease
por: Edache, Emmanuel Israel, et al.
Publicado: (2023)

Molecular Dynamics Simulations Reveal the Interaction Fingerprint of Remdesivir Triphosphate Pivotal in Allosteric Regulation of SARS-CoV-2 RdRp
por: Srivastava, Mitul, et al.
Publicado: (2021)

Molecular Dynamics Simulations of a Chimeric Androgen Receptor Protein (SPARKI) Confirm the Importance of the Dimerization Domain on DNA Binding Specificity
por: Bagherpoor Helabad, Mahdi, et al.
Publicado: (2020)

Association of the LEP gene with immune infiltration as a diagnostic biomarker in preeclampsia
por: Chen, Shaorong, et al.
Publicado: (2023)

Cannot write session to /tmp/vufind_sessions/sess_lkq32hmqua5d8g0rs3punfloj6