Demian Riccardi

X-ray Structure of a Hg2+ Complex of Mercuric Reductase (MerA) and Quantum Mechanical/Molecular Mechanical Study of Hg2+ Transfer between the C-Terminal and Buried Catalytic Site Cysteine Pairs

Dong-Qing Wei, Hao-Bo Guo, Jerry M. Parks, 2014, Biochemistry.

Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules.

Qiang Cui, Q. Cui, D. Riccardi, 2005, The Journal of chemical physics.

Application of elastic network models to proteins in the crystalline state.

George N Phillips, Qiang Cui, G. Phillips, 2009, Biophysical journal.

pKa analysis for the zinc-bound water in human carbonic anhydrase II: Benchmark for "multiscale" QM/MM simulations and mechanistic implications.

Qiang Cui, Q. Cui, D. Riccardi, 2007, The journal of physical chemistry. A.

Importance of van der Waals Interactions in QM/MM Simulations.

Qiang Cui, Guohui Li, Q. Cui, 2004, The journal of physical chemistry. B.

Evaluating elastic network models of crystalline biological molecules with temperature factors, correlated motions, and diffuse x-ray scattering.

George N Phillips, Qiang Cui, G. Phillips, 2010, Biophysical journal.

Mercury methylation by HgcA: theory supports carbanion transfer to Hg(II).

Jerry M. Parks, Jeremy C. Smith, Jeremy C Smith, 2014, Inorganic chemistry.

"Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis.

Thomas Frauenheim, Xavier Prat-Resina, Marcus Elstner, 2006, Journal of the American Chemical Society.

Proton transfer in carbonic anhydrase is controlled by electrostatics rather than the orientation of the acceptor.

Hua Guo, Qiang Cui, Q. Cui, 2008, Biochemistry.