Effect of N-glycosylation on horseradish peroxidase structural and dynamical properties [PDF]
Computational and Structural Biotechnology Journal, 2022 The effect of different branching types of glycosylation on the structure and dynamics of the horseradish peroxidase (HRP) and an engineered split horseradish peroxidase (sHRP) was studied using all-atom molecular dynamics (MD) simulations.
Sanja Škulj +5 more
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Chemically Specific Systematic Coarse-Grained Polymer Model with Both Consistently Structural and Dynamical Properties [PDF]
JACS AuThe coarse-grained (CG) model serves as a powerful tool for the simulation of polymer systems; its reliability depends on the accurate representation of both structural and dynamical properties.
Xu-Ze Zhang +3 more
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Structural and dynamical properties of sperrylite (PtAs2): a molecular dynamics study [PDF]
MATEC Web of Conferences, 2023 There is a demand for platinum group minerals (PGMs) due to the increase in various applications such as electronics, industrial and medical. Sperrylite (PtAs2) is one of the major PGMs, however its recovery by flotation has been reported to be poor. The
Ntobeng Segoarihle +3 more
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Ligand-Induced Variations in Structural and Dynamical Properties Within an Enzyme Superfamily [PDF]
Frontiers in Molecular Biosciences, 2018 Enzyme catalysis is a complex process involving several steps along the reaction coordinates, including substrate recognition and binding, chemical transformation, and product release.
Chitra Narayanan +7 more
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Structural and dynamical consistency in lipid vesicles across all-atom, MARTINI, and dissipative particle dynamics [PDF]
RSC AdvancesWe develop and validate a mesoscale dissipative particle dynamics (DPD)-4 lipid model, parameterized from an established MARTINI force field. We benchmark this DPD model and a MARTINI model for coarse-grained (CG) lipid vesicles against All-Atom ...
Wandi Xu +5 more
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Structural and Dynamical Properties of Nucleic Acid Hairpins Implicated in Trinucleotide Repeat Expansion Diseases [PDF]
BiomoleculesDynamic mutations in some human genes containing trinucleotide repeats are associated with severe neurodegenerative and neuromuscular disorders—known as Trinucleotide (or Triplet) Repeat Expansion Diseases (TREDs)—which arise when the repeat number of ...
Feng Pan +4 more
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All-Atom Simulations Uncover Structural and Dynamical Properties of STING Proteins in the Membrane System. [PDF]
J Chem Inf Model, 2022 Recent studies have shown that the stimulator of interferon gene (STING) protein plays a central role in the immune system by facilitating the production of Type I interferons in cells.
Payne RT, Crivelli S, Watanabe M.
europepmc +4 more sources
Dynamics-informed multigraph neural networks for protein thermostability prediction and residue-level interpretation [PDF]
iScienceSummary: Thermostability is crucial for protein engineering, but experimental determination of melting temperatures is costly and time-consuming.
Yen-Lin Chen, Shu-Wei Chang
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Molecular dynamics simulation of lithium fluoride in aqueous solutions at different temperatures 300 K – 360 K [PDF]
E3S Web of Conferences, 2021 Lithium metal is one of the most promising anodes for rechargeable batteries due to its large capacity, but its performance is plagued by high chemical reactivity, forming an unstable Li–electrolyte interface. Lithium fluoride has been recently touted as
Errougui Abdelkbir, Benbiyi Asmaa
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Structural, electronic, mechanical, and dynamical properties of scandium carbide
Results in Physics, 2021 We report results of first-principles calculations for the structural, mechanical, dynamical and electronic properties of Scandium Carbide (ScC) compound, using a Full-Potential Linearized-Augmented Plane Wave (FP-LAPW) method based on density functional
Mohammed S. Abu-Jafar +8 more
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