Atmospheric nucleation is a process of phase transformation, which serves a significant role in many atmospheric and technological processes. To simulate atmospheric nucleation activities, certain molecular models wit...Atmospheric nucleation is a process of phase transformation, which serves a significant role in many atmospheric and technological processes. To simulate atmospheric nucleation activities, certain molecular models with three-dimensional （3-D） structures are generated. Analyzing these 3-D molecular models can help promote understanding of nucleation processes. Unfortunately, the ability to understand atmospheric nucleation processes is greatly restricted due to lack of efficient visual data exploration tools. In this paper, we present a data visualization solution to visualize and classify 3-D molecular crystals. We developed a novel algorithm for calculating similarity between the 3-D molecular crystals, and further improved the overall system performance with GPU （graphics processing unit） acceleration.展开更多
Theoretical investigation on the structures of the octacoordinated [Nd(CO3)4]5-and the nonacoordinated [Nd(CO3)4.OH2]5-complexes, using the SPARKLE parameters of the lanthanides within MOPAC, revealed that they posses...Theoretical investigation on the structures of the octacoordinated [Nd(CO3)4]5-and the nonacoordinated [Nd(CO3)4.OH2]5-complexes, using the SPARKLE parameters of the lanthanides within MOPAC, revealed that they possessed dodecahedral and square antiprismatic structures respectively with an average Nd-O distance of 0.249 nm. These structures and the Nd-O distances agreed well with those experimentally found in the crystal structures. Replacing the water molecule with a fluoride ion or a mondentatecarbonato ligand resulted in a nonacoordinated distorted square antiprismatic structures where the trans-carbonato groups were twisted. The corresponding decacoordinated structures with two fluoride ions or a bidentatecarbonato group, [Nd(CO3)4·F2]7-and [Nd(CO3)5]7-, were also investigated. In both cases considerable twisting of the transcarbonato groups was observed.展开更多
In this work, N-n-amyl-N’-(sodium p- aminobenzenesulfonate) thiourea (APT) containing saturated fatty hydrocarbon group was synthesized. Fluorescence quenching methods in combination with UV absorption spectra and mo...In this work, N-n-amyl-N’-(sodium p- aminobenzenesulfonate) thiourea (APT) containing saturated fatty hydrocarbon group was synthesized. Fluorescence quenching methods in combination with UV absorption spectra and molecule modeling method were used to study the interaction between APT and bovine serum albumin (BSA) or human se-rum albumin (HSA). The binding constants of APT with BSA or HSA were determined at different tem-peratures under the optimum conditions based on the fluorescence quenching results. The binding characteristics of APT and BSA or HSA were reported and the binding sites were obtained. The binding mode was suggested to be mainly hydrophobic interaction, which was consistent with molecular modeling study.展开更多
基金Project supported by the Chinese National "863" High Technology Project (№ 863-103-22-02)the National Natural Science Foundation of China (Key Project № 39130091).
基金supported by the US National Science Foundation (No. CHE-1051396)
文摘Atmospheric nucleation is a process of phase transformation, which serves a significant role in many atmospheric and technological processes. To simulate atmospheric nucleation activities, certain molecular models with three-dimensional （3-D） structures are generated. Analyzing these 3-D molecular models can help promote understanding of nucleation processes. Unfortunately, the ability to understand atmospheric nucleation processes is greatly restricted due to lack of efficient visual data exploration tools. In this paper, we present a data visualization solution to visualize and classify 3-D molecular crystals. We developed a novel algorithm for calculating similarity between the 3-D molecular crystals, and further improved the overall system performance with GPU （graphics processing unit） acceleration.
文摘Theoretical investigation on the structures of the octacoordinated [Nd(CO3)4]5-and the nonacoordinated [Nd(CO3)4.OH2]5-complexes, using the SPARKLE parameters of the lanthanides within MOPAC, revealed that they possessed dodecahedral and square antiprismatic structures respectively with an average Nd-O distance of 0.249 nm. These structures and the Nd-O distances agreed well with those experimentally found in the crystal structures. Replacing the water molecule with a fluoride ion or a mondentatecarbonato ligand resulted in a nonacoordinated distorted square antiprismatic structures where the trans-carbonato groups were twisted. The corresponding decacoordinated structures with two fluoride ions or a bidentatecarbonato group, [Nd(CO3)4·F2]7-and [Nd(CO3)5]7-, were also investigated. In both cases considerable twisting of the transcarbonato groups was observed.
基金the Young Backbone Teacher Support Plan of Henan Colleges and Universities （Grant No. 200470） the Department of Education of Henan Province （Grant No. 2006150012） the National Natural Science Foundation of China （Grant Nos. 20443002 , 20575077）.
文摘In this work, N-n-amyl-N’-(sodium p- aminobenzenesulfonate) thiourea (APT) containing saturated fatty hydrocarbon group was synthesized. Fluorescence quenching methods in combination with UV absorption spectra and molecule modeling method were used to study the interaction between APT and bovine serum albumin (BSA) or human se-rum albumin (HSA). The binding constants of APT with BSA or HSA were determined at different tem-peratures under the optimum conditions based on the fluorescence quenching results. The binding characteristics of APT and BSA or HSA were reported and the binding sites were obtained. The binding mode was suggested to be mainly hydrophobic interaction, which was consistent with molecular modeling study.
