Cargando…

MD–Ligand–Receptor: A High-Performance Computing Tool for Characterizing Ligand–Receptor Binding Interactions in Molecular Dynamics Trajectories

Molecular dynamics simulation is a widely employed computational technique for studying the dynamic behavior of molecular systems over time. By simulating macromolecular biological systems consisting of a drug, a receptor and a solvated environment with thousands of water molecules, MD allows for re...

Descripción completa

Detalles Bibliográficos
Autores principales:	Pieroni, Michele, Madeddu, Francesco, Di Martino, Jessica, Arcieri, Manuel, Parisi, Valerio, Bottoni, Paolo, Castrignanò, Tiziana
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10380688/ https://www.ncbi.nlm.nih.gov/pubmed/37511429 http://dx.doi.org/10.3390/ijms241411671

Ejemplares similares

Molecular Docking and Dynamics Simulation Revealed the Potential Inhibitory Activity of New Drugs against Human Topoisomerase I Receptor
por: Madeddu, Francesco, et al.
Publicado: (2022)

Modeling the binding of diverse ligands within the Ah receptor ligand binding domain
por: Giani Tagliabue, Sara, et al.
Publicado: (2019)

Impact of receptor clustering on ligand binding
por: Caré, Bertrand R, et al.
Publicado: (2011)

Receptor–Ligand Binding: Effect of Mechanical Factors
por: Du, Ruotian, et al.
Publicado: (2023)

Protein dynamics at Eph receptor-ligand interfaces as revealed by crystallography, NMR and MD simulations
por: Qin, Haina, et al.
Publicado: (2012)

A Natural Mutation in Helix 5 of the Ligand Binding Domain of Glucocorticoid Receptor Enhances Receptor-Ligand Interaction
por: Reyer, Henry, et al.
Publicado: (2016)

Optimum Conditions of Radioligand Receptor Binding Assay of Ligands of Benzodiazepine Receptors
por: Ahmadi, Fatemeh, et al.
Publicado: (2014)

Insights into the molecular evolution of oxytocin receptor ligand binding
por: Koehbach, Johannes, et al.
Publicado: (2013)

Neofunctionalization in Ligand Binding Sites of Ant Olfactory Receptors
por: Saad, Rana, et al.
Publicado: (2018)

TACI Isoforms Regulate Ligand Binding and Receptor Function
por: Garcia-Carmona, Yolanda, et al.
Publicado: (2018)

Structure of the homodimeric androgen receptor ligand-binding domain
por: Nadal, Marta, et al.
Publicado: (2017)

Ligand-binding and -scavenging of the chemerin receptor GPR1
por: Fischer, Tobias F., et al.
Publicado: (2021)

Ligand Binding Induces Agonistic-Like Conformational Adaptations in Helix 12 of Progesterone Receptor Ligand Binding Domain
por: Zheng, Liangzhen, et al.
Publicado: (2019)

Optogenetic Tuning of Ligand Binding to The Human T cell Receptor Using The opto-ligand-TCR System
por: Yousefi, O. Sascha, et al.
Publicado: (2020)

Separating receptor and ligand
por: LeBrasseur, Nicole
Publicado: (2005)

Galanin Receptors and Ligands
por: Webling, Kristin E. B., et al.
Publicado: (2012)

Galanin receptor ligands
por: Langel, Ülo
Publicado: (2015)

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

Activation of signaling receptors: do ligands bind to receptor monomer, dimer, or both?
por: Pang, Xiaodong, et al.
Publicado: (2013)

Paired opposing leukocyte receptors recognizing rapidly evolving ligands are subject to homogenization of their ligand binding domains
por: Fossum, Sigbjørn, et al.
Publicado: (2011)

Machine learning accelerates MD-based binding pose prediction between ligands and proteins
por: Terayama, Kei, et al.
Publicado: (2018)

Cannabinoid ligands, receptors and enzymes: Pharmacological tools and therapeutic potential
por: Hourani, Wafa, et al.
Publicado: (2018)

Ligand-binding properties and subcellular localization of maize cytokinin receptors
por: Lomin, Sergey N., et al.
Publicado: (2011)

In Vivo Imaging of Ligand Receptor Binding with Gaussia Luciferase Complementation
por: Luker, Kathryn E., et al.
Publicado: (2011)

The Hidden Energetics of Ligand-Binding and Activation in a Glutamate Receptor
por: Lau, Albert Y., et al.
Publicado: (2011)

Characterization of human platelet binding of recombinant T cell receptor ligand
por: Itakura, Asako, et al.
Publicado: (2010)

Stargazin promotes closure of the AMPA receptor ligand-binding domain
por: MacLean, David M., et al.
Publicado: (2014)

Computational design of ligand binding membrane receptors with high selectivity
por: Feng, X., et al.
Publicado: (2017)

Radioligand saturation binding for quantitative analysis of ligand-receptor interactions
por: Dong, Chengyan, et al.
Publicado: (2016)

The GABA(B) Receptor—Structure, Ligand Binding and Drug Development
por: Evenseth, Linn Samira Mari, et al.
Publicado: (2020)

Corrigendum: TACI Isoforms Regulate Ligand Binding and Receptor Function
por: Garcia-Carmona, Yolanda, et al.
Publicado: (2019)

Investigation of Receptor Heteromers Using NanoBRET Ligand Binding
por: Johnstone, Elizabeth K. M., et al.
Publicado: (2021)

Exploring Ligand Binding to Calcitonin Gene-Related Peptide Receptors
por: Deganutti, Giuseppe, et al.
Publicado: (2021)

Insulin-like growth factors: Ligands, binding proteins, and receptors
por: LeRoith, Derek, et al.
Publicado: (2021)

Structural basis of the ligand binding and signaling mechanism of melatonin receptors
por: Wang, Qinggong, et al.
Publicado: (2022)

Insights into intercellular receptor-ligand binding kinetics in cell communication
por: An, Chenyi, et al.
Publicado: (2022)

Structural insight into the ligand binding mechanism of aryl hydrocarbon receptor
por: Dai, Shuyan, et al.
Publicado: (2022)

Ligand-binding assay based on microfluidic chemotaxis of porphyrin receptors
por: Li, Bin, et al.
Publicado: (2022)

Intercellular Receptor–Ligand Binding and Thermal Fluctuations Facilitate Receptor Aggregation in Adhering Membranes
por: Li, Long, et al.
Publicado: (2019)

Exploiting Ligand-Protein Conjugates to Monitor Ligand-Receptor Interactions
por: Haruki, Hirohito, et al.
Publicado: (2012)

Cannot write session to /tmp/vufind_sessions/sess_f5q4jtt4e5dssau9kjcukr5p3h