Tag: molecular dynamics simulation

A computational study finds that bisphenol PH, a BPA substitute, binds estrogen receptor alpha more strongly than estradiol and disrupts ...

Researchers immobilized a Streptomyces lipase on hydrophobic NKA resin with glutaraldehyde crosslinking, achieving 91.44 U/g activity, 53.7% retention after ten ...

Researchers report that the approved HIV protease inhibitor ritonavir binds the HCMV immediate-early protein IE1 and promotes its ubiquitin-proteasome-mediated degradation, ...

Using reverse vaccinology, molecular docking, and immune simulation, researchers have designed a multiepitope subunit vaccine candidate against the Oropouche virus, ...

A new graph neural network framework called AlloPool distills molecular dynamics simulations into minimal, time-resolved interaction networks that reveal how ...

Researchers combined mass spectrometry, machine learning and animal experiments to reveal how the traditional Chinese formula Bushen-Yizhi protects against Alzheimer's-like ...

An international team has developed OpenCGChromatin, an open-source simulation tool that acts as a computational microscope to reveal how chromatin ...

A computational study finds that the natural alkaloids lanoginosine and liriodenine bind strongly and stably to the AgrA LytTR domain ...

Indian researchers used bioisosteric design, docking, ADMET screening, molecular dynamics and DFT calculations to identify two hybrid molecules that bind ...

A new computational study redesigns naproxen with amide-linked derivatives that bind COX-2 more tightly than the parent drug while predicting ...