QSite

A high-performance QM/MM program

Below are selected publications from 2003; please check here to cite the use of QSite

  •   Baik, M.; Friesner, R. A.; Lippard, S. J., "Theoretical Study of Cisplatin Binding to Purine Bases: Why Does Cisplatin Prefer Guanine over Adenine as Substrate?," J. Am. Chem. Soc., 2003, 125, 14082-14092
  •   Baik, M.; Newcomb, M.; Friesner, R. A.; Lippard, S. J., "Mechanistic Studies on the Hydroxylation of Methane by Methane Monooxygenase," Chemical Reviews, 2003, 103, 2385-2419
  •   Guallar, V.; Baik, M.; Lippard, S. J.; Friesner, R. A., "Peripheral heme substituents control the hydrogen-atom abstraction chemistry in cytochromes P450," Proc. Nat. Acad. Sci. USA, 2003, 100, 6998-7002
  •   Friesner, R. A.; Baik, M.; Guallar, V.; Gherman, B. F.; Wirstam, M.; Murphy, R. B.; Lippard, S. J., "How iron-containing proteins control dioxygen chemistry: a detailed atomic level description via accurate quantum chemical and mixed quantum mechanics/molecular mechanics calculations," Coordination Chemistry Reviews, 2003, 238-239, 267-290
  •   Wirstam, M; Lippard, S.J.; Friesner, R.A., "Reversible dioxygen binding to hemerythrin," J. Am. Chem. Soc. , 2003, 125, 3980-3987
  • ö indicates papers (co)authored by Schrödinger scientist(s).
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