Predicting Molecular Crystal Structures Biogeometry

Flexible Spanners for Tracking Proximity in Folding Molecules

Robert Gdanitz, Senior Research Associate in the Department of Physics at North Carolina A&T State University, has been named a PI on the BioGeometry project effective June 2003. Robert is a theoretical physical chemist with expertise in developing electronic structures as well as force field methods. He interacts with group members at Chapel Hill, Duke, and Stanford to further develop his meth...

Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study

The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...

Session Introduction: Biogeometry: Applications of Computational Geometry to Molecular Structure

On Predicting the Crystal Structure of Energetic Materials from Quantum Mechanics

A quantum-mechanically-based potential energy function that describes interactions of dimers of the explosive cyclotrimethylenetrinitramine (RDX) is used to predict polymorphic structures of crystalline RDX. The potential was first used in crystal structure prediction methods which generate polymorphs of RDX and provide a 0 K ordering in energy. The 13 low energy-structures generated by crystal...

Predicting and Validating the Ensemble of 3-Dimensional Structures for Group V Human Olfactory Receptors

Human olfactory receptors (hORs) are Class A G protein-coupled receptors (GPCRs) that allow humans to detect odorants and perceive smell. Currently, the odorant binding details and activation mechanisms for each hOR are unknown because it is difficult to obtain crystal structures for GPCRs. In recent years, structures for hORs in each of the six clusters, including the receptor OR1G1, have been...