Solvent pretreatment reshapes the supramolecular assembly and peptidoglycan-binding affinity of Scutellariae Radix-Coptidis Rhizoma extracts, significantly enhancing their antibacterial efficacy against ...
A comprehensive review in Botanical Studies evaluates how AlphaFold 3 advances plant protein complex predictions while identifying structural, dynamic, and ...
A reproducibility audit of computational pharmacology models revealed widespread identifiability flaws and established a gate-based protocol to govern translational drug ...
Researchers developed a catalytic hydrogen sensor utilizing palladium nanoparticle grain boundaries that operates accurately across high temperatures and extreme humidity ...
An integrated network pharmacology and molecular simulation study identified the gut microbial metabolite Doconexent as a candidate regulator targeting MAPK ...
Researchers integrated multi-omics analyses and cellular assays to demonstrate that sinomenine modulates PCK1-associated immunometabolic pathways and attenuates inflammatory stress in ...
A novel homozygous GAMT missense variant identified in an Iranian patient disrupts brain creatine synthesis and alters enzyme dynamics.
A computational simulation study shows that missense mutations at cysteine residue six alter the structural dynamics, catalytic loops, and dimerization ...
Molecular dynamics simulations show that graphene carrier architecture and temperature nonlinearly govern linezolid antibiotic diffusion within nanoscale confined spaces.
A scientific review details how integrating molecular dynamics, free energy perturbation, and machine learning accelerates the rational design of allosteric ...
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