Zexing Cao

发表

Effects of electron attachment on C5′O5′ and C1′N1 bond cleavages of pyrimidine nucleotides: A theoretical study

Ruibo Wu, Fei Xia, Hujun Xie, 2008, J. Comput. Chem..

Computational insight into excited states of the ring‐opening radicals from the pyrolysis of furan biofuels

Zexing Cao, Yuanyuan Li, Yanzhen Gan, 2018, J. Comput. Chem..

Computational analyses of singlet–singlet and singlet–triplet transitions in mononuclear gold‐capped carbon‐rich conjugated complexes

Zexing Cao, Qianer Zhang, Z. Cao, 2005, J. Comput. Chem..

Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase

Wei Wu, Ruibo Wu, Xin Zhang, 2009, J. Comput. Chem..

How water molecules modulate the hydration of CO2 in water solution: Insight from the cluster‐continuum model calculations

Zexing Cao, Binju Wang, 2013, J. Comput. Chem..

Performance Comparison of Systematic Methods for Rigorous Definition of Coarse-Grained Sites of Large Biomolecules

Yuwei Zhang, Fei Xia, Zexing Cao, 2017, J. Chem. Inf. Model..

Combined QM(DFT)/MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (yCD)

Yuan Zhao, Xin Zhang, Zexing Cao, 2016, J. Comput. Chem..

QM/MM study of catalytic methyl transfer by the N5‐glutamine SAM‐dependent methyltransferase and its inhibition by the nitrogen analogue of coenzyme

Ruibo Wu, Zexing Cao, Ruibo Wu, 2008, J. Comput. Chem..

Valence bond configuration interaction: A practical ab initio valence bond method that incorporates dynamic correlation

Sason Shaik, Zexing Cao, Lingchun Song, 2002 .

Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules.

Kenneth Ruud, Zexing Cao, Zilvinas Rinkevicius, 2011, Physical Chemistry, Chemical Physics - PCCP.

Electron attachment to the DNA bases adenine and guanine and dehydrogenation of their anionic derivatives: Density functional study

Hujun Xie, Zexing Cao, Z. Cao, 2007 .

A Transferable Non-bonded Pairwise Force Field to Model Zinc Interactions in Metalloproteins.

Ruibo Wu, Zexing Cao, Yingkai Zhang, 2011, Journal of chemical theory and computation.

Theoretical studies on structures and electronic spectra of linear HC2n+1H+ (n = 2-7)

Zexing Cao, Xugeng Guo, Z. Cao, 2010 .

Electronic spectra of the linear polyyne cations HC(2n)H(+) (n=2-8): An ab initio study.

Zexing Cao, Xugeng Guo, Z. Cao, 2009, The Journal of chemical physics.

Si(C≡C)4-Based Single-Crystalline Semiconductor: Diamond-like Superlight and Superflexible Wide-Bandgap Material for the UV Photoconductive Device.

Zexing Cao, Ming-Jun Sun, Xinrui Cao, 2016, ACS applied materials & interfaces.

Proton-Shuttle-Assisted Heterolytic Carbon–Carbon Bond Cleavage and Formation

Ruibo Wu, Zexing Cao, Yirong Mo, 2015 .

MRD-CI characterization of electronic spectra of isoelectronic species C-6(-), NC4N+, and CNC3N+

Zexing Cao, 曹泽星, Sd Peyerimhoff, 2001 .

Mechanism of acid-catalyzed hydrolysis of formamide from cluster-continuum model calculations: concerted versus stepwise pathway.

Zexing Cao, Binju Wang, Z. Cao, 2010, The journal of physical chemistry. A.

Flexibility of Catalytic Zinc Coordination in Thermolysin and HDAC8: A Born-Oppenheimer ab initio QM/MM Molecular Dynamics Study.

Ruibo Wu, Zexing Cao, Yingkai Zhang, 2010, Journal of chemical theory and computation.

A full picture of enzymatic catalysis by hydroxynitrile lyases from Hevea brasiliensis: protonation dependent reaction steps and residue-gated movement of the substrate and the product.

Nanhao Chen, Zexing Cao, Yirong Mo, 2014, Physical chemistry chemical physics : PCCP.

Computations Reveal a Rich Mechanistic Variation of Demethylation of N-Methylated DNA/RNA Nucleotides by FTO

Sason Shaik, Zexing Cao, Binju Wang, 2015 .

Construction of ultra-coarse-grained model of protein with a Gō-like potential

Fei Xia, Zexing Cao, Z. Cao, 2017 .

A new method for the construction of coarse-grained models of large biomolecules from low-resolution cryo-electron microscopy data.

Kelin Xia, Frauke Gräter, Zexing Cao, 2019, Physical chemistry chemical physics : PCCP.

Chapter 6 - A spin–free approach for valence bond theory and its applications

Zexing Cao, Yirong Mo, Wei Wu, 2002 .

A QM/MM MD study of the pH-dependent ring-opening catalysis and lid motif flexibility in glucosamine 6-phosphate deaminase.

Ruibo Wu, Nanhao Chen, Zexing Cao, 2014, Physical chemistry chemical physics : PCCP.

Density functional study toward understanding dehydrogenation of the adenine-thymine base pair and its anion.

Fei Xia, Hujun Xie, Zexing Cao, 2007, The journal of physical chemistry. A.

ELECTRONIC DELOCALIZATION: A QUANTITATIVE STUDY FROM MODERN AB INITIO VALENCE BOND THEORY

Zexing Cao, Yirong Mo, Lingchun Song, 2002 .

Static polarizabilities of copper cluster monocarbonyls CunCO (n=2-13) and selectivity of CO adsorption on copper clusters

Zexing Cao, Yanjin Wang, Yanjin Wang, 2002 .

Ab initio multireference configuration interaction study of the electronic spectra of carbon chain anions C2n+1− (n=2–5)

Zexing Cao, Sigrid D. Peyerimhoff, Z. Cao, 2001 .