Dimerization facilitates the conformational transitions for bacterial phosphotransferase enzyme I autophosphorylation in an allosteric manner
Sign Up to like & getrecommendations! Published in 2017 at "FEBS Open Bio"
DOI: 10.1002/2211-5463.12260
Abstract: The bacterial phosphotransferase system is central to sugar uptake and phosphorylation. Enzyme I (EI), the first enzyme of the system, autophosphorylates as a dimer using phosphoenolpyruvate (PEP), but it is not clearly understood how dimerization… read more here.
Keywords: bacterial phosphotransferase; dimerization; allosteric manner; autophosphorylation ... See more keywords
Molecular simulations to delineate functional conformational transitions in the HCV polymerase
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24662
Abstract: Hepatitis C virus (HCV) is a global health concern for which there is no vaccine available. The HCV polymerase is responsible for the critical function of replicating the RNA genome of the virus. Transitions between… read more here.
Keywords: delineate functional; hcv polymerase; simulations delineate; molecular simulations ... See more keywords
Elucidation of interactions regulating conformational stability and dynamics of SARS-CoV-2 S-protein
Sign Up to like & getrecommendations! Published in 2021 at "Biophysical Journal"
DOI: 10.1016/j.bpj.2021.01.012
Abstract: Ongoing COVID-19 pandemic caused by new coronavirus, SARS-CoV-2, calls for urgent developments of vaccines and antiviral drugs. The spike protein of SARS-CoV-2 (S-protein), which consists of trimeric polypeptide chains with glycosylated residues on the surface,… read more here.
Keywords: cov protein; sars cov; stability; conformational transitions ... See more keywords
Conformational transitions in BTG1 antiproliferative protein and their modulation by disease mutants.
Sign Up to like & getrecommendations! Published in 2022 at "Biophysical journal"
DOI: 10.1016/j.bpj.2022.04.023
Abstract: B-cell translocation gene 1 (BTG1) protein belongs to the BTG/TOB (transducer of ERBB2) family of antiproliferative proteins whose members regulate various key cellular processes such as cell cycle progression, apoptosis, and differentiation. Somatic missense mutations… read more here.
Keywords: btg1 antiproliferative; conformational transitions; transitions btg1; disease ... See more keywords
Conformational transitions in the active site of mycobacterial 2-oxoglutarate dehydrogenase upon binding phosphonate analogues of 2-oxoglutarate: from a Michaelis-like complex to ThDP adducts.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of structural biology"
DOI: 10.1016/j.jsb.2019.08.012
Abstract: Mycobacterial KGD, the thiamine diphosphate (ThDP)-dependent E1o component of the 2-oxoglutarate dehydrogenase complex (OGDHC), is known to undergo significant conformational changes during catalysis with two distinct conformational states, previously named as the early and late… read more here.
Keywords: thdp; oxoglutarate dehydrogenase; analogues oxoglutarate; phosphonate analogues ... See more keywords
Coarse-Grained Modeling of Multiple Pathways in Conformational Transitions of Multi-Domain Proteins
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.1c00286
Abstract: Large-scale conformational transitions in multi-domain proteins are often essential for their functions. To investigate the transitions, it is necessary to explore multiple potential pathways, which involve different intermediate structures. Here, we present a multi-basin (MB)… read more here.
Keywords: domain proteins; transitions multi; coarse grained; multi domain ... See more keywords
Conformational Transitions of Dynamic Polymer Chains Induced by Colloidal Particles in Dilute Solution
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DOI: 10.1021/acs.macromol.0c00524
Abstract: Understanding the conformational dynamics of polymer chains interacting with colloidal particles is of great significance to manipulate the properties of nanocomposites and polymer–solid interfaces... read more here.
Keywords: chains induced; dynamic polymer; polymer chains; colloidal particles ... See more keywords
Mutations at the M2 and M3 Transmembrane Helices of the GABAARs α1 and β2 Subunits Affect Primarily Late Gating Transitions Including Opening/Closing and Desensitization
Sign Up to like & getrecommendations! Published in 2021 at "ACS Chemical Neuroscience"
DOI: 10.1021/acschemneuro.1c00151
Abstract: GABA type A receptors (GABAARs) belong to the pentameric ligand-gated ion channel (pLGIC) family and play a crucial role in mediating inhibition in the adult mammalian brain. Recently, a major progress in determining the static… read more here.
Keywords: transmembrane; opening closing; late gating; gating transitions ... See more keywords
Conformational Transitions of Amyloid-β: A Langevin and Generalized Langevin Dynamics Simulation Study
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DOI: 10.1021/acsomega.1c00516
Abstract: The dynamics of conformational transitions of the disordered protein, amyloid-β, is studied via Langevin and generalized Langevin dynamics simulations. The transmission coefficient for the unfold–misfold transition of amyloid-β is calculated from multiple independent trajectories that… read more here.
Keywords: generalized langevin; transition; langevin dynamics; langevin generalized ... See more keywords
Simple, yet Efficient Conformational Sampling Methods for Reproducing/Predicting Biologically Rare Events of Proteins
Sign Up to like & getrecommendations! Published in 2018 at "Bulletin of the Chemical Society of Japan"
DOI: 10.1246/bcsj.20180170
Abstract: The biological functions of proteins are strongly related to their conformational transitions. To elucidate the essential dynamics, molecular dynamics (MD) simulation has become a powerful tool. However, it might still be difficult to address the… read more here.
Keywords: sampling methods; rare events; conformational sampling; conformational transitions ... See more keywords
FTIR Spectroscopy in Studying the Conformational Transitions of Polyvinylidene Fluoride
Sign Up to like & getrecommendations! Published in 2020 at "Bulletin of The Russian Academy of Sciences: Physics"
DOI: 10.3103/s1062873820120151
Abstract: Conformational dynamics in polyvinylidene fluoride is studied via IR spectroscopy of conformational probes. The nature of relaxation transitions that occur at temperatures of 180 and 230 K is explained. The possibility of detecting crankshaft-type local… read more here.
Keywords: conformational transitions; spectroscopy; spectroscopy studying; ftir spectroscopy ... See more keywords