Tag: molecular dynamics

Researchers fused machine learning, molecular docking and molecular dynamics simulations into a virtual screening pipeline that discovered HY-18,623, a nanomolar ...

Chemists have used an eco-friendly bismuth catalyst to synthesize pyridopyrimidine compounds in high yields, with laboratory tests and extensive computer ...

Researchers used a protein language model and an epistatic rescue algorithm to computationally humanize a bacterial peptide transporter, paving the ...

Researchers have engineered an enzyme variant that depolymerizes post-consumer PET in natural seawater at 37 degrees Celsius, achieving monomer yields ...

A structure-guided screen of nearly 70,000 natural product-like compounds has produced STOCK1N-86169, a new low-micromolar inhibitor of the SARS-CoV-2 main ...

Researchers used directed evolution to convert a fragile fungal peroxygenase into the stable AckBar mutant, which secretes efficiently from yeast, ...

Molecular dynamics simulations reveal that ibuprofen adsorbs in the pentagonal cavity of MIL-101(Cr)-F at 483 mg/g through pi-pi stacking and ...

A computational screening pipeline identified compound H34 as a promising dual inhibitor of acetylcholinesterase and monoacylglycerol lipase for Alzheimer's disease ...

Spanish researchers used a monastrol-derived pharmacophore to screen 1.6 million compounds and identified two fascin inhibitors that curb colorectal cancer ...

Researchers report that two compounds from the soil bacterium Streptomyces chrestomyceticus ADP4 inhibit both the CYP51 ergosterol enzyme and exo-beta-1,3-glucanase ...