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Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic Acid.

Victoria T. LimChristopher I. BaylyLaszlo Fusti-MolnarDavid L. Mobley
Published in: J. Chem. Inf. Model. (2019)
Keyphrases
  • molecular dynamics
  • protein folding
  • quantum mechanics
  • coarse grained
  • database
  • computer vision
  • database systems
  • active learning
  • fine grained