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Catalysis by Enzyme Conformational Change
An energy decomposition scheme is presented to elucidate the importance of the change of protein conformation substates to the reduction of...
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Map** the conformational landscape of the stimulatory heterotrimeric G protein
Heterotrimeric G proteins serve as membrane-associated signaling hubs, in concert with their cognate G-protein-coupled receptors. Fluorine nuclear...
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Continuous millisecond conformational cycle of a DEAH box helicase reveals control of domain motions by atomic-scale transitions
Helicases are motor enzymes found in every living organism and viruses, where they maintain the stability of the genome and control against false...
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Artificial intelligence guided conformational mining of intrinsically disordered proteins
Artificial intelligence recently achieved the breakthrough of predicting the three-dimensional structures of proteins. The next frontier is presented...
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Imidazole-amino acids. Conformational switch under tautomer and pH change
Replacement of the main chain peptide bond by imidazole ring seems to be a promising tool for the peptide-based drug design, due to the specific...
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Experimental detection of conformational transitions between forms of DNA: problems and prospects
Under different conditions, the DNA double helix can take different geometric forms. Of the large number of its conformations, in addition to the...
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Machine Learning-Based Approaches for Protein Conformational Exploration
Protein dynamics play a significant role from the moment a polypeptide is translated by the Ribosome to the folding process that forms the functional...
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Conformational dynamics of free and membrane-bound human Hsp70 in model cytosolic and endo-lysosomal environments
The binding of the major stress-inducible human 70-kDa heat shock protein (Hsp70) to the anionic phospholipid bis-(monoacylglycero)-phosphate (BMP)...
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The Arabidopsis AtSWEET13 transporter discriminates sugars by selective facial and positional substrate recognition
Transporters are targeted by endogenous metabolites and exogenous molecules to reach cellular destinations, but it is generally not understood how...
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Investigation of encapsulated water wire within self-assembled hydrophilic nanochannels, in a modified γ4-amino acid crystals: Tracking thermally induced changes of intermolecular interactions within a crystalline hydrate
Nanostructures formed by the self-assembly of modified/unmodified amino acids have the potential to be useful in several biological/nonbiological...
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Thiazole–amino acids: influence of thiazole ring on conformational properties of amino acid residues
AbstractPost-translational modified thiazole–amino acid (Xaa–Tzl) residues have been found in macrocyclic peptides (e.g., thiopeptides and...
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Molecular Dynamics–Based Thermodynamic and Kinetic Characterization of Membrane Protein Conformational Transitions
Molecular dynamics (MD) simulations are routinely used to study structural dynamics of membrane proteins. However, conventional MD is often unable to...
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Structural Significance of Conformational Preferences and Ribose-Ring-Puckering of Hyper Modified Nucleotide 5’-Monophosphate 2-Methylthio Cyclic N6-Threonylcarbamoyladenosine (p-ms2ct6A) Present at 37th Position in Anticodon Loop of tRNALys
Structural significance of conformational preferences and ribose ring puckering of newly discovered hyper modified nucleotide, 5’-monophosphate...
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Experimental and computational characterization of dynamic biomolecular interaction systems involving glycolipid glycans
On cell surfaces, carbohydrate chains that modify proteins and lipids mediate various biological functions, which are exerted not only through...
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Folding Free Energy Surfaces from Differential Scanning Calorimetry
Protein folding/unfolding processes involve a large number of weak, non-covalent interactions and are more appropriately described in terms of the...
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Molecular Dynamics Simulation to Study Protein Conformation and Ligand Interaction
The field of molecular dynamics (MD) simulations has become indispensable today to studying the conformational flexibility and dynamics of proteins...
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Theoretical elucidation of the structure, bonding, and reactivity of the CaMn4Ox clusters in the whole Kok cycle for water oxidation embedded in the oxygen evolving center of photosystem II. New molecular and quantum insights into the mechanism of the O–O bond formation
This paper reviews our historical developments of broken-symmetry (BS) and beyond BS methods that are applicable for theoretical investigations of...
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How Does a Biopolymer (Protein) Fold into a Unique 3D Structure?
AbstractThe current state of the protein folding problem and other biopolymers folding is discussed. The concept of a multidimensional potential...
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Effect of Fc core fucosylation and light chain isotype on IgG1 flexibility
N-glycosylation plays a key role in modulating the bioactivity of monoclonal antibodies (mAbs), as well as the light chain (LC) isotype can influence...
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Identification of InhA-Inhibitors Interaction Fingerprints that Affect Residence Time
Drug development is a complex process that remains subject to risks and uncertainties. In its early days, much emphasis was placed on the equilibrium...