Tag: molecular dynamics

Researchers repurposed the approved drugs talazoparib, tivozanib and isradipine as candidate inhibitors of VAV2 signaling that reduced oxidized LDL uptake ...

Researchers used virtual drug repurposing to identify FDA-approved antibiotics Carbenicillin and Ceforanide as inhibitors of the β-catenin/Tcf4 interaction, showing anti-proliferative ...

Atomic simulations reveal that three-dimensional screw dislocation networks in twist grain boundaries raise the compressive strength of magnesium alloys by ...

Indonesian researchers have validated the thermostable bacterial enzyme lipase ITB 2.1 as a reliable structural and functional model for screening ...

An AI-driven screening pipeline identified the fungal sterol 5,6-epoxyergosterol as a selective LXRβ agonist that exploits the cholesterol dependency of ...

Large-scale molecular dynamics simulations reveal, atom by atom, how femtosecond laser pulses eject titanium and what that means for precision ...

A new study reports the first comprehensive in vitro and in silico evaluation of the brown alga Cladostephus spongiosus, revealing ...

Researchers in Hyderabad report an in silico fragment-based pipeline that grows small-molecule hits into the non-conserved S1′ pocket of MMP-9, ...

Molecular modeling and 200-nanosecond simulations have revealed how the chitinase enzyme of the biocontrol fungus Paraphaeosphaeria minitans binds and stabilizes ...