The hydrolysis process of Ru(III) complex (HL)[trans-RuC14L(dmso-S)] (L=l-methyl-l,2,4- triazole and dmso-S=S-dimethyl sulfoxide) (1), a potential antitumor complex similar to the well-known antitumor agent ...The hydrolysis process of Ru(III) complex (HL)[trans-RuC14L(dmso-S)] (L=l-methyl-l,2,4- triazole and dmso-S=S-dimethyl sulfoxide) (1), a potential antitumor complex similar to the well-known antitumor agent (Him)[trans-RuC14 (dmso-S)(im)] (NAMI-A, im=imidazole), was investigated using density functional theory combined with the conductor-like polarizable continuum model approach. Tile structural characteristics and the detailed energy profiles for the hydrolysis processes of this complex were obtained. For the first hydrolysis step, complex 1 has slightly higher barrier energies than the reported anticancer drug NAMI-A, and the result is in accordance with the experimental evidence indicating larger half-life for complex 1. For the second hydrolysis step, the formation of cis-diaqua species is thermodynamic preferred to that of trans isomers. In addition, on the basis of the analysis of electronic characteristics of species in the hydrolysis process, the trend in nucleophilic attack abilities of hydrolysis products by pertinent biomolecules is revealed and predicted.展开更多
Chrornophore structures inspired by natural green fluorescent protein (GFP) play an im- portant role in the field of bio-irnaging. In this work, photochemical properties of a new class of GFP-like chromophores are i...Chrornophore structures inspired by natural green fluorescent protein (GFP) play an im- portant role in the field of bio-irnaging. In this work, photochemical properties of a new class of GFP-like chromophores are investigated using computational approaches. Thermo- dynamically stable isomers are identified in vacuum and in solvent. Spectral Stokes shifts are computed and compared to experiments. An inverted solvatochromic shift between absorption and emission emerging in this new class of GFP-like chromophores is observed, and attributed to the stabilized charge transfer and inhibited rotational structural reorganization in solvent.展开更多
Let {W(t),t > 0} be a standard Wiener process and S be the set of Strassen's functions. In this paper we investigate the exact rates of convergence to zero of the variables supp<t<1-h inff∈s sup0<x<...Let {W(t),t > 0} be a standard Wiener process and S be the set of Strassen's functions. In this paper we investigate the exact rates of convergence to zero of the variables supp<t<1-h inff∈s sup0<x<1 |(W(t + hx) - W(t))(2hlogh-1)-1/2 - f(x)| and inf0<t<1-h sup0<x<1|(W(t + hx) -W(t))(2hlogh-1)-1/2 - f(x)| for any f ∈ S. As a consequence, a relation between the modulus of non-differentiability and the functional modulus of continuity for a Wiener process is established.展开更多
This paper obtains functional modulus of continuity and Strassen's functional LIL of theinfinite series of independent Ornstein-Uhlenbeck processes, which also imply the Levy's exactmodulus of continuity and L...This paper obtains functional modulus of continuity and Strassen's functional LIL of theinfinite series of independent Ornstein-Uhlenbeck processes, which also imply the Levy's exactmodulus of continuity and LIL of this process respectively.展开更多
基金国家自然科学基金(No.10571159)教育部博士点专项基金(No.20060335032)the Korea Research Foundation Grant Funded by Korea Government(MoEHRD Basic Research Fund)(No.Mol-2003-000-10302-0)资助的项目
基金This work was supported by the National Natural Science Foundation of China (No.20903027), the Natural Science Foundation of Guangdong Province (No.9452402301001941), and the Doctor Startup Fund of Guangdong Medical College (No.XB0802 and No.XB0804).
文摘The hydrolysis process of Ru(III) complex (HL)[trans-RuC14L(dmso-S)] (L=l-methyl-l,2,4- triazole and dmso-S=S-dimethyl sulfoxide) (1), a potential antitumor complex similar to the well-known antitumor agent (Him)[trans-RuC14 (dmso-S)(im)] (NAMI-A, im=imidazole), was investigated using density functional theory combined with the conductor-like polarizable continuum model approach. Tile structural characteristics and the detailed energy profiles for the hydrolysis processes of this complex were obtained. For the first hydrolysis step, complex 1 has slightly higher barrier energies than the reported anticancer drug NAMI-A, and the result is in accordance with the experimental evidence indicating larger half-life for complex 1. For the second hydrolysis step, the formation of cis-diaqua species is thermodynamic preferred to that of trans isomers. In addition, on the basis of the analysis of electronic characteristics of species in the hydrolysis process, the trend in nucleophilic attack abilities of hydrolysis products by pertinent biomolecules is revealed and predicted.
基金supported by US National Science Foundation(CHE-1565520) to X. Lifunded by the STF at the University of Washingtonthe National Science Foundation (MRI-1624430).
文摘Chrornophore structures inspired by natural green fluorescent protein (GFP) play an im- portant role in the field of bio-irnaging. In this work, photochemical properties of a new class of GFP-like chromophores are investigated using computational approaches. Thermo- dynamically stable isomers are identified in vacuum and in solvent. Spectral Stokes shifts are computed and compared to experiments. An inverted solvatochromic shift between absorption and emission emerging in this new class of GFP-like chromophores is observed, and attributed to the stabilized charge transfer and inhibited rotational structural reorganization in solvent.
基金Supported by NNSFC (10071072) and Science Foundation of Hangzhou Teacher's College.
文摘Let {W(t),t > 0} be a standard Wiener process and S be the set of Strassen's functions. In this paper we investigate the exact rates of convergence to zero of the variables supp<t<1-h inff∈s sup0<x<1 |(W(t + hx) - W(t))(2hlogh-1)-1/2 - f(x)| and inf0<t<1-h sup0<x<1|(W(t + hx) -W(t))(2hlogh-1)-1/2 - f(x)| for any f ∈ S. As a consequence, a relation between the modulus of non-differentiability and the functional modulus of continuity for a Wiener process is established.
文摘This paper obtains functional modulus of continuity and Strassen's functional LIL of theinfinite series of independent Ornstein-Uhlenbeck processes, which also imply the Levy's exactmodulus of continuity and LIL of this process respectively.