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Structural views of the ligand-binding cores of a metabotropic glutamate receptor complexed with an antagonist and both glutamate and Gd3+
Crystal structures of the extracellular ligand-binding region of the metabotropic glutamate receptor, complexed with an antagonist, (S)-(α)-methyl-4-carboxyphenylglycine, and with both glutamate andExpand
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α,β-Unsaturated Ketone Is a Core Moiety of Natural Ligands for Covalent Binding to Peroxisome Proliferator-activated Receptor γ*
Peroxisome proliferator-activated receptor γ (PPARγ) functions in various biological processes, including macrophage and adipocyte differentiation. Several natural lipid metabolites have been shownExpand
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Alpha,beta-unsaturated ketone is a core moiety of natural ligands for covalent binding to peroxisome proliferator-activated receptor gamma.
Peroxisome proliferator-activated receptor gamma (PPARgamma) functions in various biological processes, including macrophage and adipocyte differentiation. Several natural lipid metabolites have beenExpand
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Enhanced and effective conformational sampling of protein molecular systems for their free energy landscapes
Protein folding and protein–ligand docking have long persisted as important subjects in biophysics. Using multicanonical molecular dynamics (McMD) simulations with realistic expressions, i.e.,Expand
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Mutational Analysis of Block and Facilitation of HERG Current by A Class III Anti-Arrhythmic Agent, Nifekalant
Chemicals and toxins are useful tools to elucidate the structure-function relationship of various proteins including ion channels. The HERG channel is blocked by many compounds and this may causeExpand
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Theory for trivial trajectory parallelization of multicanonical molecular dynamics and application to a polypeptide in water
TLDR
Trivial trajectory parallelization of multicanonical molecular dynamics (TTP‐McMD) explores the conformational space of a biological system with multiple short runs of McMD starting from various initial structures. Expand
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Structure of the entire stalk region of the Dynein motor domain.
Dyneins are large microtubule-based motor complexes that power a range of cellular processes including the transport of organelles, as well as the beating of cilia and flagella. The motor domain isExpand
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Structural insight into PPARgamma activation through covalent modification with endogenous fatty acids.
Peroxisome proliferator-activated receptor (PPAR) gamma is a nuclear receptor that regulates lipid homeostasis, and several fatty acid metabolites have been identified as PPARgamma ligands. Here, weExpand
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Conformational transition states of a β‐hairpin peptide between the ordered and disordered conformations in explicit water
The conformational transition states of a β‐hairpin peptide in explicit water were identified from the free energy landscapes obtained from the multicanonical ensemble, using an enhancedExpand
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Protein‐inhibitor flexible docking by a multicanonical sampling: Native complex structure with the lowest free energy and a free‐energy barrier distinguishing the native complex from the others
Flexible docking between a protein (lysozyme) and an inhibitor (tri‐N‐acetyl‐D‐glucosamine, tri‐NAG) was carried out by an enhanced conformational sampling method, multicanonical molecular dynamicsExpand
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