Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

Molecular dynamics simulations offer a detailed atomic-scale perspective of liquid interfaces, enabling researchers to probe structural and dynamical properties that govern the boundary between ...

Molten carbon can form into either diamond or graphite. A new study shows how graphite can sometimes form even under conditions that should lead to diamond. (Getty Images) The graphite found in your ...

"Dr. Domanski embodies the spirit of OpenFold: a deep scientific understanding of proteins coupled with professional engineering expertise and a builder's mindset," said Dr. Woody Sherman, Chair of ...

AI takes centre stage at an EMBO workshop exploring emerging trends, collaborative opportunities, and recent advances in computational structural ...

Computer simulations revealed the detailed mechanism of how the protein "dynamin" works to form small vesicles within cells.While dynamin uses GTP ...

Hydration modulates aromatic interactions, explaining why Tyr is a stronger sticker than Phe in aqueous environments like protein condensates but not in the cores of folded proteins.

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