Zhi-Xiang Wang

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The effects of solvation on the conformations and energies of alanine dipeptide (AD) have been studied by ab initio calculations up to MP2/cc-pVTZ//MP2/6-31G**, utilizing the polarizable continuum model (PCM) to mimic solvation effects. The energy surfaces in the gas phase, ether, and water bear similar topological features carved by the steric hindrance,(More)
Based on the AMBER polarizable model (ff02), we have re-optimized the parameters related to the main-chain (Phi, Psi) torsion angles by fitting to the Boltzmann-weighted average quantum mechanical (QM) energies of the important regions (i.e., beta, P(II), alpha(R), and alpha(L) regions). Following the naming convention of the AMBER force field series, this(More)
CD2+, CD34+, and CD56+ immunophenotypes are associated with poor prognoses of acute promyelocytic leukemia (APL). The present study aimed to explore the role of APL immunophenotypes and immune markers as prognostic predictors on clinical outcomes. A total of 132 patients with de novo APL were retrospectively analyzed. Immunophenotypes were determined by(More)
Reaching the native states of small proteins, a necessary step towards a comprehensive understanding of the folding mechanisms, has remained a tremendous challenge to ab initio protein folding simulations despite the extensive effort. In this work, the folding process of the B domain of protein A (BdpA) has been simulated by both conventional and replica(More)
OBJECTIVE To estimate the knowledge level and clinical ability of hypertension treatment among physicians in district and community hospitals in big and moderate cities. METHODS 43 district and community hospitals were selected by non-random sampling in Beijing and Baotou inner-Mongolia municipality. A total of 754 physicians in those hospitals were(More)
The mechanistic details of nickel-catalyzed reduction of CO(2) with catecholborane (HBcat) have been studied by DFT calculations. The nickel pincer hydride complex ({2,6-C(6)H(3)(OP(t)Bu(2))(2)}NiH = [Ni]H) has been shown to catalyze the sequential reduction from CO(2) to HCOOBcat, then to CH(2)O, and finally to CH(3)OBcat. Each process is accomplished by a(More)
Insoluble plaques of amyloid β proteins (Aβ) and neurofibrillary tangles of hyperphosphorylated tau are key markers for Alzheimer's disease (AD). Safflower yellow (SY) is one of traditional Chinese medicine extracted from safflower, which is suggested to have therapeutic potential for neurodegenerative disorders. However, whether SY can ameliorate(More)
We previously firstly discovered that CXCR4 nuclear localization may be responsible for metastasis of renal cell carcinoma (RCC), and that there was a nuclear localization sequence (NLS) that induced CXCR4 to transfer to the nucleus after combining with its ligand SDF-1. Using our previously constructed pEGFP-CXCR4 as the template, corresponding objective(More)
A density functional theory study at the M05-2X(IEFPCM, THF)/6-311+G**//M05-2X/6-31G* level has been conducted to gain insight into the catalytic mechanism of the first metal-free N-heterocyclic carbene (NHC)-catalyzed conversion of carbon dioxide into methanol. Among the various examined reaction pathways, we found that the most favorable leads to the(More)
Planar tetracoordinate carbon (ptC) arrangements can be achieved by employing multiple substituents based on beryllium, despite its rather weak pi-acceptor ability. A variety of ptC-containing examples, some with more than one ptC, have been designed computationally by elaborating the planar C(BeH) 4 (2-) prototype at B3LYP/6-311++G(3df,2p) and(More)