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Macrocycle Conformational Sampling by DFT-D3/COSMO-RS Methodology.

Ondrej GuttenDaniel BímJan RezácLubomír Rulísek
Published in: J. Chem. Inf. Model. (2018)
Keyphrases
  • frequency domain
  • random sampling
  • sampling algorithm
  • discrete fourier transform
  • website
  • monte carlo
  • design methodology
  • sampling methods
  • data sets
  • training data
  • feature vectors
  • multiresolution
  • x ray
  • parameter space