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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
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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