PDB ligand conformational energies calculated quantum-mechanically.
Sitzmann M, Weidlich IE, Filippov IV, Liao C, Peach ML, Ihlenfeldt WD, Karki RG, Borodina YV, Cachau RE, Nicklaus MC.
Sitzmann M, et al. Among authors: ihlenfeldt wd.
J Chem Inf Model. 2012 Mar 26;52(3):739-56. doi: 10.1021/ci200595n. Epub 2012 Feb 21.
J Chem Inf Model. 2012.
PMID: 22303903
Free PMC article.