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Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections.
Pickard, Frank C; König, Gerhard; Tofoleanu, Florentina; Lee, Juyong; Simmonett, Andrew C; Shao, Yihan; Ponder, Jay W; Brooks, Bernard R.
Affiliation
  • Pickard FC; Laboratory of Computational Biology, National Institutes of Health - National Heart, Lung and Blood Institute, 5635 Fishers Lane, T-900 Suite, Rockville, MD, 20852, USA. frank.pickard@nih.gov.
  • König G; Laboratory of Computational Biology, National Institutes of Health - National Heart, Lung and Blood Institute, 5635 Fishers Lane, T-900 Suite, Rockville, MD, 20852, USA.
  • Tofoleanu F; Max Planck Institut für Kohlenforschung, 45470, Mülheim an der Ruhr, NRW, Germany.
  • Lee J; Laboratory of Computational Biology, National Institutes of Health - National Heart, Lung and Blood Institute, 5635 Fishers Lane, T-900 Suite, Rockville, MD, 20852, USA.
  • Simmonett AC; Laboratory of Computational Biology, National Institutes of Health - National Heart, Lung and Blood Institute, 5635 Fishers Lane, T-900 Suite, Rockville, MD, 20852, USA.
  • Shao Y; Laboratory of Computational Biology, National Institutes of Health - National Heart, Lung and Blood Institute, 5635 Fishers Lane, T-900 Suite, Rockville, MD, 20852, USA.
  • Ponder JW; Department of Chemistry and Biochemistry, University of Oklahoma, Norman, OK, 73019, USA.
  • Brooks BR; Department of Chemistry, Washington University, St. Louis, MO, 63130, USA.
J Comput Aided Mol Des ; 30(11): 1087-1100, 2016 11.
Article in En | MEDLINE | ID: mdl-27646286
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Solvents / Computer Simulation / Pharmaceutical Preparations Type of study: Prognostic_studies / Risk_factors_studies Language: En Journal: J Comput Aided Mol Des Journal subject: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Year: 2016 Document type: Article Affiliation country: Estados Unidos Country of publication: Países Bajos
Fulltext
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Solvents / Computer Simulation / Pharmaceutical Preparations Type of study: Prognostic_studies / Risk_factors_studies Language: En Journal: J Comput Aided Mol Des Journal subject: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Year: 2016 Document type: Article Affiliation country: Estados Unidos Country of publication: Países Bajos