PDB Ligand Conformational Energies Calculated Quantum-Mechanically

We present here a greatly updated version of an earlier study on the conformational energies of protein−ligand complexes in the Protein Data Bank (PDB) [Nicklaus et al. Bioorg. Med. Chem. 1995, 3, 411−428], with the goal of improving on all possible aspects such as number and selection of ligand ins...

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Pubblicato in:J Chem Inf Model
Autori principali: Sitzmann, Markus, Weidlich, Iwona E., Filippov, Igor V., Liao, Chenzhong, Peach, Megan L., Ihlenfeldt, Wolf-Dietrich, Karki, Rajeshri G., Borodina, Yulia V., Cachau, Raul E., Nicklaus, Marc C.
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2012
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Article
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC7491702/
https://ncbi.nlm.nih.gov/pubmed/22303903
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci200595n
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