All Department Publications

Found 8 results
Author Title Type [ Year(Asc)]
Filters: Author is Riccardi, Demian  [Clear All Filters]
2010
Riccardi D, Cui Q, Phillips GN. Evaluating elastic network models of crystalline biological molecules with temperature factors, correlated motions, and diffuse x-ray scattering. Biophys J. 2010;99(8):2616-25.
2008
Riccardi D, Koenig P, Guo H, Cui Q. Proton transfer in carbonic anhydrase is controlled by electrostatics rather than the orientation of the acceptor. Biochemistry. 2008;47:2369-2378.
2007
Riccardi D, Cui Q. pK(a) analysis for the zinc-bound water in human carbonic anhydrase II: Benchmark for "Multiscale" QM/MM simulations and mechanistic implications. Journal of Physical Chemistry A. 2007;111:5703-5711.
2006
Riccardi D, Schaefer P, Yang Y, Yu H, Ghosh N, Prat-Resina X, König P, Li G, Xu D, Guo H, et al. Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes. J Phys Chem B. 2006;110(13):6458-69.
Riccardi D, Koenig P, Prat-Resina X, Yu H, Elstner M, Frauenheim T, Cui Q. "Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis. Journal of the American Chemical Society. 2006;128:16302-16311.
2005
Range K, Riccardi D, Cui Q, Elstner M, York DM. Benchmark calculations of proton affinities and gas-phase basicities of molecules important in the study of biological phosphoryl transfer. Phys Chem Chem Phys. 2005;7(16):3070-9.
Schaefer P, Riccardi D, Cui Q. Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules. J Chem Phys. 2005;123(1):014905.
2004
Riccardi D, Li G, Cui Q. Importance of van der Waals Interactions in QM/MM Simulations. J Phys Chem B. 2004;108(20):6467-78.

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