How does activation loop phosphorylation modulate catalytic activity
in the cAMP-dependent protein kinase: A Theoretical Study.
Yuhui Cheng, Yingkai Zhang, and J. Andrew McCammon
Protein Science. 15: 672-683
(pdf)
How Does the cAMP-Dependent Protein Kinase Catalyze the Phosphorylation Reaction: an ab initio QM/MM
Study
Yuhui Cheng, Yingkai Zhang, and J. Andrew McCammon
Journal of the American Chemical Society 127(5): 1553-1562 Jan. 15 2005
(pdf)
Continuum Simulations of Acetylcholine Diffusion
with Reaction-determined Boundaries in Neuromuscular Junction Models
Yuhui Cheng, Jason K. Suen, Zoran Radic, Stephen D. Bond,
Michael J. Holst and J. Andrew McCammon
Biophysical Chemistry, accepted
Finite Element Analysis of the Time-Dependent Smoluchowski Equation for Acetylcholinesterase
Reaction Rate Calculations
Yuhui Cheng, Jason K. Suen, Deqiang Zhang, Stephen D. Bond, Yongjie Zhang, Yuhua Song, Nathan A.
Baker, Chandrajit L. Bajaj, Michael J. Holst, and J. Andrew McCammon
Biophys. J., accepted.
Acetylcholinesterase: Mechanisms of Covalent Inhibition of
Wild-type and H447I Mutant Determined by Computational Analyses
Yuhui Cheng, Xiaolin Cheng, Zoran Radic and J. Andrew McCammon
submitted to J. Am. Chem. Soc.
Why is the syn isomer of TZ2PA6 the sole product of “click chemistry” in the
acetylcholinesterase environment
Sanjib Senapati, Yuhui Cheng, and J. Andrew McCammon
J. Med. Chem. 49: 6222-6230.
Substrate Autocatalysis? Review of the Catalytic Mechanism of Uracil-DNA Glycosylase
Yuhui Cheng, Xiaolin Cheng and J. Andrew McCammon
In preparation
Theoretical study of the mechanism of HDV ribozyme self-cleaving reaction
Kai Wei, Lei, Liu, Yuhui Cheng, Yao Fu and Qing-Xiang Guo
J. Phys. Chem. B, 111: 1514-1516.
A theoretical study of the substituent effects on the P-X (X = H, F,
Cl) bond dissociation energies in para- and meta-substituted aromatic
phosphines
Cheng YH, Fang Y, Zhao X, Liu L, Guo QX
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 75 (8): 1715-1722 AUG 2002
(pdf)
Remote substituent effects on bond dissociation energies of para-substituted aromatic silanes
Cheng YH, Zhao X, Song KS, Liu L, Guo QX
JOURNAL OF ORGANIC CHEMISTRY 67 (19): 6638-6645 SEP 20 2002
(pdf)
Counterion effects on the cation-pi interaction between alkaline earth cations and benzene
Cheng YH, Liu L, Fu Y, Chen R, Li XS, Guo QX
JOURNAL OF PHYSICAL CHEMISTRY A 106 (46): 11215-11220 NOV 21 2002
(pdf)
Substituent effects on the hydrogen bonding between 4-substituted phenols and HF, H2O, NH3
Cheng YH, Fu Y, Liu L, Guo QX
CHINESE JOURNAL OF CHEMISTRY 21 (11): 1433-1439 NOV 2003
The nonpolar resonance effects and the non-Hammett behaviors
Liu L, Cheng YH, Fu Y, Chen R, Guo QX
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES 42 (5): 1164-1170 SEP-OCT 2002
A theoretical study on the homolytic dissociation energies of H-N+ bonds
Cheng YH, Liu L, Song KS, Guo QX
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 (8): 1406-1411 2002
(pdf)
Radical stabilization energies of substituted XNH center dot radicals
Song KS, Cheng YH, Fu Y, Liu L, Li XS, Guo QX
JOURNAL OF PHYSICAL CHEMISTRY A 106 (28): 6651-6658 JUL 18 2002
(pdf)
pi-Type and sigma-type cation-pi complexes of atomic cations
Chen R, Cheng YH, Liu L, Li XS, Guo QX
RESEARCH ON CHEMICAL INTERMEDIATES 28 (1): 41-48 2002