The adsorption of one monolayer S atoms on ideal Si（100） surface is studied by using the self-consistent tight binding linear muffon-tin orbital method. Energies of adsorption systems ors atoms on different sites ar...The adsorption of one monolayer S atoms on ideal Si（100） surface is studied by using the self-consistent tight binding linear muffon-tin orbital method. Energies of adsorption systems ors atoms on different sites are calculated. It is found that the adsorbed S atoms are more favorable on B1 site （bridge site） with a distance 0.131 nm above the Si surface. The .S, Si mixed layer might exist at S/Si（100） interface. The layer projected density of states are calculated and compared with that of the clean surface. The charge transfers are also investigated.展开更多
Methylation in the bases of DNA is known to induce B-Z conformation change. In this work, molecular mechanics and normal mode analysis are used to probe how certain methylation affects the internal interactions and th...Methylation in the bases of DNA is known to induce B-Z conformation change. In this work, molecular mechanics and normal mode analysis are used to probe how certain methylation affects the internal interactions and thermodynamic motions in the DNA double helixes in both B and Z conformations, and its implication to B-Z conformation change. By molecular modeling with Insight II, two cases involving cytosine C5 and guanine C8 methylation on both B and Z-form DNA duplex d(CGCGCG)2 are studied in comparison with the corresponding unmethylated duplexes. The internal interaction energies computed based on a molecular mechanics force field and the entropies due to internal motions computed according to a normal mode analysis are in fare agreement with respective observed thermodynamic quantities. The analysis on the computed individual energy terms suggests that the observed B-Z conformation change induced by methylation is primarily driven by enthalpic factors. A combination of changes in Van der Waals interaction, electrostatic interaction and hydrogen bonding likely contributes to the change of enthalpy that favors Z-conformation in the methylated states.展开更多
In this work, through inclusion complexation between cyclodextrin (CD) host and ferrocene (Fc) guest, a monomer with double bond was incorporated to the surface of CdS quantum dot (QD). The obtained supra-structure co...In this work, through inclusion complexation between cyclodextrin (CD) host and ferrocene (Fc) guest, a monomer with double bond was incorporated to the surface of CdS quantum dot (QD). The obtained supra-structure could act as a supra-crosslink (Fc-SCL) in its copolymerizing with N,N-dimethylacrylamide (DMA) leading to a hybrid supramolecular hydrogel (Fc-Gel). Fc-SCL inherited satisfactory electrochemical activity from Fc. When the weight percentage of Fc-SCL in Fc-Gel was increased, an apparent increase of elastic modulus (G ′) was observed. Furthermore, Fc-Gel also exhibited good fluorescent properties. It was also demonstrated that the inclusion complexation of CD and Fc played a crucial role in constructing the hydrogel; therefore, this Fc-Gel was an organic-inorganic hybrid hydrogel induced by supramolecular interaction.展开更多
文摘The adsorption of one monolayer S atoms on ideal Si（100） surface is studied by using the self-consistent tight binding linear muffon-tin orbital method. Energies of adsorption systems ors atoms on different sites are calculated. It is found that the adsorbed S atoms are more favorable on B1 site （bridge site） with a distance 0.131 nm above the Si surface. The .S, Si mixed layer might exist at S/Si（100） interface. The layer projected density of states are calculated and compared with that of the clean surface. The charge transfers are also investigated.
基金the International Joint Research Project of Chongqing University and National University of Singapore (ARF-151-000-014-112) and the Basic and Applied Research Foundation of Chongqing University.
文摘Methylation in the bases of DNA is known to induce B-Z conformation change. In this work, molecular mechanics and normal mode analysis are used to probe how certain methylation affects the internal interactions and thermodynamic motions in the DNA double helixes in both B and Z conformations, and its implication to B-Z conformation change. By molecular modeling with Insight II, two cases involving cytosine C5 and guanine C8 methylation on both B and Z-form DNA duplex d(CGCGCG)2 are studied in comparison with the corresponding unmethylated duplexes. The internal interaction energies computed based on a molecular mechanics force field and the entropies due to internal motions computed according to a normal mode analysis are in fare agreement with respective observed thermodynamic quantities. The analysis on the computed individual energy terms suggests that the observed B-Z conformation change induced by methylation is primarily driven by enthalpic factors. A combination of changes in Van der Waals interaction, electrostatic interaction and hydrogen bonding likely contributes to the change of enthalpy that favors Z-conformation in the methylated states.
基金the National Natural Science Foundation of China (20834004 and 20904005)National Basic Research Program of China (973 Project, 2009CB930402 and 2011CB932503) for financial support
文摘In this work, through inclusion complexation between cyclodextrin (CD) host and ferrocene (Fc) guest, a monomer with double bond was incorporated to the surface of CdS quantum dot (QD). The obtained supra-structure could act as a supra-crosslink (Fc-SCL) in its copolymerizing with N,N-dimethylacrylamide (DMA) leading to a hybrid supramolecular hydrogel (Fc-Gel). Fc-SCL inherited satisfactory electrochemical activity from Fc. When the weight percentage of Fc-SCL in Fc-Gel was increased, an apparent increase of elastic modulus (G ′) was observed. Furthermore, Fc-Gel also exhibited good fluorescent properties. It was also demonstrated that the inclusion complexation of CD and Fc played a crucial role in constructing the hydrogel; therefore, this Fc-Gel was an organic-inorganic hybrid hydrogel induced by supramolecular interaction.
