Desmond

High-performance molecular dynamics simulations for biomolecular systems

Below are selected publications from 2013; please check here to cite the use of Desmond

  •   ö  Wang, L.; Deng, Y.; Knight, J.L.; Wu, Y.; Kim, B.; Sherman, W.; Shelley, J.C.; Lin, T.; Abel, R., "Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 Inhibitors," J. Chem. Theory Comput., 2013, 9, 1282-1293
  •   ö  Liu, M.; Bender, S.A.; Cuny, G.D.; Sherman, W.; Glicksman, M.; Ray, S.S., "Type II Kinase Inhibitors Show an Unexpected Inhibition Mode against Parkinson’s Disease-Linked LRRK2 Mutant G2019S," Biochemistry, 2013, 52, 1725-1736
  • ö indicates papers (co)authored by Schrödinger scientist(s).
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