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11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
Fechner U, de Graaf C, Torda AE, Güssregen S, Evers A, Matter H, Hessler G, Richmond NJ, Schmidtke P, Segler MHS, Waller MP, Pleik S, Shea JE, Levine Z, Mullen R, van den Broek K, Epple M, Kuhn H, Truszkowski A, Zielesny A, Fraaije JH, Gracia RS, Kast SM, Bulusu KC, Bender A, Yosipof A, Nahum O, Senderowitz H, Krotzky T, Schulz R, Wolber G, Bietz S, Rarey M, Zimmermann MO, Lange A, Ruff M, Heidrich J, Onlia I, Exner TE, Boeckler FM, Bermudez M, Firaha DS, Hollóczki O, Kirchner B, Tautermann CS, Volkamer A, Eid S, Turk S, Rippmann F, Fulle S, Saleh N, Saladino G, Gervasio FL, Haensele E, Banting L, Whitley DC, Oliveira Santos JS, Bureau R, Clark T, Sandmann A, Lanig H, Kibies P, Heil J, Hoffgaard F, Frach R, Engel J, Smith S, Basu D, Rauh D, Kohlbacher O, Boeckler FM, Essex JW, Bodnarchuk MS, Ross GA, Finkelmann AR, Göller AH, Schneider G, Husch T, Schütter C, Balducci A, Korth M, Ntie-Kang F, Günther S, Sippl W, Mbaze LM, Ntie-Kang F, Simoben CV, Lifongo LL, Ntie-Kang F, Judson P, Barilla J, Lokajíček MV, Pisaková H, Simr P, Kireeva N, Petrov A, Ostroumov D, Solovev VP, Pervov VS, Friedrich NO, Sommer K, Rarey M, Kirchmair J, Proschak E, Weber J, Moser D, Kalinowski L, Achenbach J… See abstract for full author list ➔ Fechner U, et al. Among authors: westerhoff lm. J Cheminform. 2016 Apr 26;8(Suppl 1):18. doi: 10.1186/s13321-016-0119-5. J Cheminform. 2016. PMID: 29270804 Free PMC article. No abstract available.
Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package.
Borbulevych OY, Plumley JA, Martin RI, Merz KM Jr, Westerhoff LM. Borbulevych OY, et al. Among authors: westerhoff lm. Acta Crystallogr D Biol Crystallogr. 2014 May;70(Pt 5):1233-47. doi: 10.1107/S1399004714002260. Epub 2014 Apr 26. Acta Crystallogr D Biol Crystallogr. 2014. PMID: 24816093 Free PMC article.
High-throughput quantum-mechanics/molecular-mechanics (ONIOM) macromolecular crystallographic refinement with PHENIX/DivCon: the impact of mixed Hamiltonian methods on ligand and protein structure.
Borbulevych O, Martin RI, Westerhoff LM. Borbulevych O, et al. Among authors: westerhoff lm. Acta Crystallogr D Struct Biol. 2018 Nov 1;74(Pt 11):1063-1077. doi: 10.1107/S2059798318012913. Epub 2018 Oct 29. Acta Crystallogr D Struct Biol. 2018. PMID: 30387765 Free PMC article.
The role of quantum mechanics in structure-based drug design.
Raha K, Peters MB, Wang B, Yu N, Wollacott AM, Westerhoff LM, Merz KM Jr. Raha K, et al. Among authors: westerhoff lm. Drug Discov Today. 2007 Sep;12(17-18):725-31. doi: 10.1016/j.drudis.2007.07.006. Epub 2007 Aug 31. Drug Discov Today. 2007. PMID: 17826685 Review.
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