The coupled cluster theory\ is applied to calculate the anion neutral potential of ArCl -. A scheme for constructing a very efficient basis set is proposed based on theoretical consideration. The basis set is Aug cc p...
详细信息
The coupled cluster theory\ is applied to calculate the anion neutral potential of ArCl -. A scheme for constructing a very efficient basis set is proposed based on theoretical consideration. The basis set is Aug cc pVQZ (moved g functions) containing { 3s3p2d1f } bond functions. Detail CCSD(T) calculations on ArCl - give a global potential minimum with a well depth -61.17 meV at the position R =0.371 nm. This is in good agreement with experiment, especially with the piecewise Morse Switching function van der Waals (MSV) potential to fit the zero electron kinetic energy spectroscopy of the ArCl - anion. The spectroscopy is observed by Lawrence Berkeley National Laboratory.
SARS is a positive-stranded virus featuring the largest viral RNA genomes today. The viral main proteinase(Hydrolase), controlling the activities of SARS virus replication , is an attractive target for therapy. We det...
详细信息
SARS is a positive-stranded virus featuring the largest viral RNA genomes today. The viral main proteinase(Hydrolase), controlling the activities of SARS virus replication , is an attractive target for therapy. We determined crystal structure for transmissible gastroenteritis virus(TGEV) hydrolase, and constructed a homology model for SARS coronavirus proteinase on Silicon Graphics station by Insight Ⅱ molecule simulation software. The structure may reveal remarkable degree of conservation of the substrate binding sites. We design an imaginable peptide precursor for inhibitor, and the base shape of pocket and property of the residues may be used as a basis for designing anti-SARS drugs.
暂无评论