Yury V. Minenkov

Molecular Entropies of Conformationally Flexible, Gas‐Phase Forms of Clinical Drugs: A Black‐Box Approach Versus Systematic Sampling

ABSTRACT The results of the exhaustive conformational sampling are contrasted with metadynamics‐based CREST simulations for a set of 13 gas‐phase forms of clinical drug molecules retrieved from the CD25 dataset. [ Chem. Sci . 2021 , 12 (19), 6551] The GFN1‐ and GFN2‐xTB methods c...