Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system.

Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system.

Feb. 12, 2025 — Scientists have uncovered the equipment that enables bacteria to survive exposure to antibiotics: a shuttling mechanism that helps a complex of proteins pump out a wide spectrum ...

Physical Science and Engineering Division (PSE), King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia ...

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coli lipid extract bilayer using extensive atomistic molecular dynamics simulations, revealing a monomer inserting preference for gasdermin D compared to an oligomer preassembling preference for ...

Fifteen years ago, an analysis of drug molecules moving through the stages of clinical development suggested that increased three-dimensional character was a marker of greater success. Now, we ...

In addition to the efforts toward building upon the FP features, we also aim to develop novel molecular dynamics (MD)-derived amino acid features. We create features for amino acids based on the MD ...

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The CS-TPP-dsRNA complexes were assembled as described by Dhandapani et al. (2019) with slight modifications. Briefly, low-molecular-weight CS (85% deacetylated) (Sigma‒Aldrich, Darmstadt, Germany) ...