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  • Publication
  • Mar 31, 2021
Efficient Exploration of Chemical Space with Docking and Deep-Learning
Ying Yang, et al. ACS Publications, 2021, 17(11), 7106-7119
  • Publication
  • Oct 20, 2020
Water Thermodynamics of Peptide Toxin Binding Sites on Ion Channels
Shah, et al. Toxins, 2020, 12 (10), 652
  • Publication
  • Oct 20, 2020
Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials
Dajnowicz, et al. J. Chem. Theory Comput., 2020, X, X-X
  • Publication
  • Oct 20, 2020
Is structure based drug design ready for selectivity optimization?
Albanese, et al. bioRxiv, 2020, Pre Print, 1-35
  • Publication
  • Oct 2, 2020
Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo
Ross, et al. J. Chem. Theory Comput., 2020, X
  • Publication
  • Oct 2, 2020
Improving the Accuracy of Protein Thermostability Predictions for Single Point Mutations
Duan, et al. Biophysical Society, 2020, 119 (1), 115-127
  • Publication
  • Aug 17, 2020
Novel, Self-Assembling Dimeric Inhibitors of Human ‘ Tryptase
Giardina, et al. J. Med. Chem., 2020, 63(6), 3004-3027
  • Publication
  • Aug 12, 2020
Digitalisierung: molekulares Design plattformisieren
Scarbath-Evers, et al. Nachrichten aus der Chemie, 2020, Jul (68), 34-36
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