Stereoelectronic Effects in Serine Proteases: Ab Initio Molecular Orbital Calculations

Serine proteases: an ab initio molecular dynamics study.

In serine proteases (SPs), the H-bond between His57 and Asp102 and that between Gly193 and the transition state intermediate play a crucial role in enzymatic function. To shed light on the nature of these interactions, we have carried out ab initio molecular dynamics simulations on complexes representing adducts between the reaction intermediate and elastase (one protein belonging to the SP fam...

Ab initio molecular orbital theory

Ab initio molecular orbital calculations of electron distribution in tetramethylammonium ion.

Ab initio molecular orbital calculations of electron distribution in tetramethylammonium ion and its uncharged isoelectronic analogue, neopentane, have been carried out. Comparison of the two compounds permits a detailed description of the delocalization of the positive charge of tetramethylammonium ion. The van der Waals surface of this ion is found to be characterized by "patches" of positive...

An Intermolecular Potential Function for Cyclen-Water Derived from Ab-initio Molecular Orbital Calculations

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

Thermochemistry of Aluminum Species for Combustion Modeling from Ab Initio Molecular Orbital Calculations

High accuracy ab initio methods for computational thermochemistry have been applied to aluminum compounds expected to be present during combustion of aluminum particles. The computed enthalpies of formation at 298.15 K agree well with experimental values from the literature for AlCl, AlCl3, AlO, AlOAl, linear OAlO, planar Al2O2, AlOH, AlH, and AlN. The agreement is fair for AlCl2. Major revisio...