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Full-Text Articles in Chemistry
Use Of An Oriented Transmembrane Protein To Probe The Assembly Of A Supported Phospholipid Bilayer, Paul Brian Contino, Carol A. Hasselbacher, J. B. Alexander Ross, Yale Nemerson
Use Of An Oriented Transmembrane Protein To Probe The Assembly Of A Supported Phospholipid Bilayer, Paul Brian Contino, Carol A. Hasselbacher, J. B. Alexander Ross, Yale Nemerson
Chemistry and Biochemistry Faculty Publications
Planar-supported phopholipid bilayers formed by te adsorpton of vesicles are increasingly used in the investigation of lipK-ependent reactis. We have studied the way in which these bilayers are forned with phopholipid vesicles coaining the btranembrane protein Tssue Factor (TF). TF complexed with te senne protease, factor Vlla, is the primary initiator of bklod coagulation by way of activation of the zymogen factor X. TF has been shown to orient randomly on the inner and outer leaflets of vesicles. We used proteolytic digestion to produce vesicles in which the exracellular domain of TF is located on the inner leaflet These vesicles …
Theoretical Study Of Hydrogen Bonding And Proton Transfer In The Ground And Lowest Excited Singlet States Of Tropolone, M. V. Vener, Steve Scheiner, N. D. Sokolov
Theoretical Study Of Hydrogen Bonding And Proton Transfer In The Ground And Lowest Excited Singlet States Of Tropolone, M. V. Vener, Steve Scheiner, N. D. Sokolov
Chemistry and Biochemistry Faculty Publications
Theoretical models of hydrogen bonding and proton transfer in the ground (S0) and lowest excited ππ∗ singlet (S1) states of tropolone are developed in terms of the localized OH...O fragment model and ab initio three‐dimensional potential energy surfaces (PESs). The PESs for proton transfer in the S0 and S1 states are calculated using ab initio SCF and CIS methods, respectively, with a 6–31G basis set which includes polarization functions on the atoms involved in the internal H bond. The Schrödinger equation for nuclear vibrations is solved numerically using adiabatic separation of the …
Ab Initio Study Of He(1s)+Cl2(X 1Σg,3Πu) Potential Energy Surfaces, G. Chalasinski, M. Gutowski, M. M. Szczesniak, Steve Scheiner
Ab Initio Study Of He(1s)+Cl2(X 1Σg,3Πu) Potential Energy Surfaces, G. Chalasinski, M. Gutowski, M. M. Szczesniak, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
The potential energy surface of the ground state He+Cl2(1Σg) is calculated by using the perturbation theory of intermolecular forces and supermolecular Møller–Plesset perturbation theory approach. The potential energy surface of the first excited triplet He+Cl2(3Πu) was evaluated using the supermolecular unrestricted Møller–Plesset perturbation theory approach. In the ground state two stable isomers are found which correspond to the linear He–Cl–Cl structure (a primary minimum, De=45.1 cm−1, Re=4.25 Å) and to the T‐shaped structure with He perpendicular to the molecular axis (a secondary …