Molecular Dynamics Simulations Of Ligand Dissociation From Thyroid Hormone Receptors: Evidence Of The Likeliest Escape Pathway And Its Implications For The Design Of Novel Ligands.

dc.creatorMartínez, Leandro
dc.creatorWebb, Paul
dc.creatorPolikarpov, Igor
dc.creatorSkaf, Munir S
dc.date2006-Jan
dc.date2015-11-27T13:06:11Z
dc.date2015-11-27T13:06:11Z
dc.date.accessioned2018-03-29T01:04:04Z
dc.date.available2018-03-29T01:04:04Z
dc.identifierJournal Of Medicinal Chemistry. v. 49, n. 1, p. 23-6, 2006-Jan.
dc.identifier0022-2623
dc.identifier10.1021/jm050805n
dc.identifierhttp://www.ncbi.nlm.nih.gov/pubmed/16392786
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/197092
dc.identifier16392786
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1297325
dc.descriptionSteered molecular dynamics simulations of ligand dissociation from Thyroid hormone receptors indicate that dissociation is favored via rearrangements in a mobile part of the LBD comprising H3, the loop between H1 and H2, and nearby beta-sheets, contrary to current models in which the H12 is mostly involved. Dissociation is facilitated in this path by the interaction of the hydrophilic part of the ligand with external water molecules, suggesting strategies to enhance ligand binding affinity.
dc.description49
dc.description23-6
dc.languageeng
dc.relationJournal Of Medicinal Chemistry
dc.relationJ. Med. Chem.
dc.rightsfechado
dc.rights
dc.sourcePubMed
dc.subjectComputer Simulation
dc.subjectLigands
dc.subjectModels, Chemical
dc.subjectMolecular Structure
dc.subjectReceptors, Thyroid Hormone
dc.subjectStructure-activity Relationship
dc.subjectTime Factors
dc.subjectTriiodothyronine
dc.subjectTriiodothyronine, Reverse
dc.titleMolecular Dynamics Simulations Of Ligand Dissociation From Thyroid Hormone Receptors: Evidence Of The Likeliest Escape Pathway And Its Implications For The Design Of Novel Ligands.
dc.typeArtículos de revistas


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