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searching for Metadynamics 7 found (21 total)

CP2K (582 words) [view diff] exact match in snippet view article find links to article

all-electron calculations. CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy

PLUMED (284 words) [view diff] exact match in snippet view article find links to article

Laio, Alessandro (2012-01-01). "METAGUI. A VMD interface for analyzing metadynamics and molecular dynamics simulations". Computer Physics Communications

Swainsonine (1,801 words) [view diff] exact match in snippet view article find links to article

the Glycosylation Step Catalyzed by Golgi α-Mannosidase II: A QM/MM Metadynamics Investigation". Journal of the American Chemical Society. 132 (24): 8291–8300

Marta Filizola (2,163 words) [view diff] exact match in snippet view article find links to article

molecular mechanisms of ligand recognition by opioid receptors with metadynamics". Biochemistry. 48 (42): 10020–9. doi:10.1021/bi901494n. PMC 2764813

Crystal structure (5,121 words) [view diff] exact match in snippet view article find links to article

using such approaches as evolutionary algorithms, random sampling, or metadynamics. The crystal structures of simple ionic solids (e.g., NaCl or table salt)

Smoothened (3,490 words) [view diff] exact match in snippet view article find links to article

Effect of Antagonist Vismodegib on Smoothened Receptor Deactivation Using Metadynamics Simulation". Front Chem. 7: 406. Bibcode:2019FrCh....7..406Y. doi:10

SAMPL Challenge (2,725 words) [view diff] exact match in snippet view article find links to article

including density functional theory (DFT), molecular dynamics, docking, and metadynamics. The distribution coefficient predictions were introduced for the first