Tag: molecular dynamics

Coarse-grained simulations and deep learning demonstrate that the DEAD-box helicase DDX3X can separate double-stranded RNA without ATP by harnessing thermal ...

A comparative study of fungal Lys1 enzymes revealed conserved structural folds alongside distinct catalytic rates, activation energies, and strong directional ...

A multiscale investigation reveals how topological configurations and aluminum content jointly govern the deformation mechanisms, compressive strength, and energy absorption ...

A newly detailed fluorescence fluctuation protocol enables researchers to quantify the spatiotemporal dynamics and average sizes of subcellular structures in ...

Researchers profiled Magnolia officinalis bark extract and evaluated computational interactions between its candidate constituents and apoptosis-associated proteins relevant to chemotherapy ...

Researchers have demonstrated that secondary DNA aptamers can recognize ligand-induced conformational states in primary aptamers, establishing an alternative mode of ...

Researchers report a carboxymethyl cellulose–acrylamide double-network thermoelectric hydrogel that retains 90% of its water over two weeks, stretches to 469.5% ...

Density-functional theory and machine-learning simulations show that placing iodine near tin in Li2ZrCl6 lowers the structure's energy by about 435 ...

A comparative study finds that the protease SP02 from Brevibacterium luteolum dehairs goat skins at lower temperatures and penetrates skin ...

Single-molecule X-ray tracking, simulations and crosslinking experiments show that a counterclockwise rotation of the Gαs N-terminal helix, working with the ...

A combined computational and cell-based study identifies Tryptanthrin, a constituent of a traditional Chinese medicine gargle, as a candidate anti-inflammatory ...

Experiments and molecular dynamics simulations reveal how Fe3O4 content and nanoparticle orientation control the deformation of PVA hydrogels under static ...

Cryo-EM structures of human VIAAT reveal how the transporter recognizes both GABA and glycine and how chloride and proton binding ...

A multi-cohort genomic and molecular dynamics study links CUL3 mutations to TP53-associated NRF2 dysregulation in EGFR-driven non-small cell lung cancer ...

A computational study identified 57 shared and 19 myopia-specific atropine targets, linking inflammatory remodelling pathways to both myopia control and ...

An integrated in silico and in vitro study finds that clinically used fluorinated PSMA PET radiopharmaceuticals share a conserved binding ...

A graphite-supported platinum–nickel nanocatalyst showed higher active surface area, current density, and computed interaction energies than platinum alone for ethanol ...

A new commentary argues that AI models trained on molecular dynamics data are more reliable when built from multiple short, ...

Scientists engineered an HVEM-derived peptide that blocked about sixty percent of HSV-1 infection in cell tests without toxicity.

A new review in Clinical and Experimental Medicine examines how molecular dynamics, docking, machine learning and AI platforms are being ...