Browsing by Author "Xie, Q."
Now showing items 1-3 of 3
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Article
Electron transfer through fluctuating bridges: On the validity of the superexchange mechanism and time-dependent tunneling matrix elements
Skourtis, Spiros S.; Archontis, Georgios Z.; Xie, Q. (2001)An attempt is made to find the most general description of the superexchange mechanism that is valid for time-dependent donor-bridge-acceptor systems. Time-dependent electron-transfer probabilities that involve single MD ...
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Article
Glycogen phosphorylase inhibitors: A free energy perturbation analysis of glucopyranose spirohydantoin analogues
Archontis, Georgios Z.; Watson, K. A.; Xie, Q.; Andreou, Georgia; Chrysina, Evangelia D.; Zographos, Spyros E.; Oikonomakos, Nikos G.; Karplus, M. (2005)GP catalyzes the phosphorylation of glycogen to Glc-1-P. Because of its fundamental role in the metabolism of glycogen, GP has been the target for a systematic structure-assisted design of inhibitory compounds, which could ...
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Article
Protein electron transfer: A numerical study of tunneling through fluctuating bridges
Xie, Q.; Archontis, Georgios Z.; Skourtis, Spiros S. (1999)A central challenge of protein electron-transfer theory is to understand how the protein dynamics influences the electron tunneling from donor to acceptor. It is shown that tunneling (as a function of time) through a ...