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

Ondrej Gutten Daniel Bím Jan Rezác Lubomír 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