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Comparison of the force fields on monomeric and fibrillar PHF6 of tau protein

期刊: BIOPHYSICAL CHEMISTRY, 2021; 277 ()

The hexapeptide (306)VQIVYK(311) (PHF6) plays an important role in the aggregation of Tau protein, which is a hallmark of the Alzheimer's disease (AD)......

Influence of the gallate moiety on the interactions between green tea polyphenols and lipid membranes elucidated by molecular dynamics simulations

期刊: BIOPHYSICAL CHEMISTRY, 2021; 274 ()

Previous studies suggested that naturally occurring EGCG primarily acted on the bacterial cell membrane then damaged the membrane and the gallate moie......

Spatial effects of photosensitization on morphology of giant unilamellar vesicles

期刊: BIOPHYSICAL CHEMISTRY, 2021; 275 ()

Singlet oxygen (1O2) formed through photosensitization may initiate oxidative destruction of biomembranes, however, the influence from the spatial org......

Molecular conversion of MIG6 hotspot-3 peptide from the nonbinder to a moderate binder of HER2 by rational design of an orthogonal interaction system at the HER2-peptide interface

期刊: BIOPHYSICAL CHEMISTRY, 2021; 276 ()

Human epidermal growth factor receptor 2 (HER2) has been established as an approved druggable target for the treatment of patients with diverse gyneco......

A computational evaluation of targeted oxidation strategy (TOS) for potential inhibition of SARS-CoV-2 by disulfiram and analogues

期刊: BIOPHYSICAL CHEMISTRY, 2021; 276 ()

In the new millennium, the outbreak of new coronavirus has happened three times: SARS-CoV, MERS-CoV, and SARS-CoV-2. Unfortunately, we still have no p......

A common ATP-dependent stepping model for kinesin-5 and kinesin-1: Mechanism of bi-directionality of kinesin-5

期刊: BIOPHYSICAL CHEMISTRY, 2021; 271 ()

Kinesin-5 and kinesin-1 proteins are two families of kinesin superfamily molecular motors that can move processively on microtubules powered by ATP hy......

Molecular dynamics simulations reveal the destabilization mechanism of Alzheimer's disease-related tau R3-R4 Protofilament by norepinephrine

期刊: BIOPHYSICAL CHEMISTRY, 2021; 271 ()

Aggregation of Tau protein into neurofibrillary tangles is associated with the pathogenesis of Alzheimer's disease (AD) which has no cure yet. Clearin......

Interaction of amphotericin B and saturated or unsaturated phospholipid monolayers containing cholesterol or ergosterol at the air-water interface

期刊: BIOPHYSICAL CHEMISTRY, 2020; 258 ()

The antimicrobial activity of amphotericin B (AmB) depends on its interaction with ergosterol-containing cell membranes of fungus. Cholesterol is a st......

Formation of a bovine serum albumin diligand complex with rutin for the suppression of heme toxicity

期刊: BIOPHYSICAL CHEMISTRY, 2020; 258 ()

Serum albumin binds avidly to heme to form heme-serum albumin complex and can protect against the potentially toxic effects of heme. Rutin is a glycos......

Triiodothyronine promotes the osteoblast formation by activating autophagy

期刊: BIOPHYSICAL CHEMISTRY, 2020; 267 ()

Based on the osteogenic effect, triiodothyronine (T3) plays an important role in bone growth and development. Autophagy contributes to osteoblast form......

Silico analysis of interaction between full-length SARS-CoV2 S protein with human Ace2 receptor: Modelling, docking, MD simulation

期刊: BIOPHYSICAL CHEMISTRY, 2020; 267 ()

Many key residues, which mediate the interaction between SARS-CoV2 spike glycoprotein (S protein) and human ACE2 receptor, have been reviewed using th......

Inhibition effect of thiol-type antioxidants on protein oxidative aggregation caused by free radicals

期刊: BIOPHYSICAL CHEMISTRY, 2020; 260 ()

This study was aimed to investigate the inhibition effect of thiol-type antioxidants on protein oxidative aggregation caused by free radicals and the ......

Vibrational (FT-IR, Raman) analysis of tea catechins based on both theoretical calculations and experiments

期刊: BIOPHYSICAL CHEMISTRY, 2020; 256 ()

Structural investigations, based on density functional theory (DFT) calculations, are performed on tea catechins, including 4-aminobutyric acid (GABA)......

Formation of a bovine serum albumin diligand complex with rutin and single-walled carbon nanotubes for the reduction of cytotoxicity

期刊: BIOPHYSICAL CHEMISTRY, 2020; 256 ()

Carbon nanotubes (CNTs) are extensively used in the area of biotechnology and biomedicine, and the binding of proteins to CNTs plays an important role......

Amino acid-functionalized borospherenes as drug delivery systems

期刊: BIOPHYSICAL CHEMISTRY, 2020; 263 ()

Here we report a density functional theory study on the pristine and amino acid-functionalized C4B32 borospherene as drug delivery systems. Inspired b......

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