Robust fragment-based method of calculating hydrogen atom transfer activation barrier in complex molecules.

Autor: Liu Y; Analytical Research and Development, Pfizer Research and Development, 445 Eastern Point Road, Groton, CT 06340, USA. Yizhou.Liu@pfizer.com., Pickard FC 4th; Pharmaceutical Sciences, Pfizer Research & Development, Groton, CT 06340, USA.; Medicine Design, Pfizer Research & Development, Cambridge, MA 02139, USA., Sluggett GW; Analytical Research and Development, Pfizer Research and Development, 445 Eastern Point Road, Groton, CT 06340, USA. Yizhou.Liu@pfizer.com., Mustakis IG; Chemical Research & Development, Pfizer Research & Development, Groton, CT 06340, USA.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Jan 17; Vol. 26 (3), pp. 1869-1880. Date of Electronic Publication: 2024 Jan 17.