Tag: molecular dynamics

Researchers have trained a machine learning interatomic potential on more than 50,000 quantum-calculated configurations of calcium silicate hydrate, enabling near-DFT-accuracy ...

Researchers used three AI platforms to structurally modify the natural compound beta-caryophyllene and computationally identified derivatives that bind xanthine oxidase ...

A new review details how the Manta platform merges virtual reality with interactive molecular dynamics to let students manipulate molecules, ...

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 ...