Wednesday, 2 November 2005: 1:15 PM-3:00 PM | |||
Tennessee Exhibit Hall (Peabody Hotel) | |||
Computational Chemistry (COMP) | |||
Computational Chemistry - Posters | |||
| Organizer: | Henry Kurtz | ||
| 112 | Molecular Design of Explosive Molecules: Nitroimidazole Derivatives Hyoun Soo Kim, Soo Gyeong Cho, Jeong Kook Kim, So-Young Song | ||
| 113 | A Standard Procedure to Predict Performance and Sensitivity of Virtual Explosive Molecules in ADD, ADD Method-1 So-Young Song, Soo Gyeong Cho, Jeong Kook Kim | ||
| 114 | Prediction of Densities in Solid Energetic Molecules with Molecular Surface Electrostatic Potentials Soo Gyeong Cho, Jeong Kook Kim, So-Young Song, Chan Kyung Kim | ||
| 115 | Optimization of Neural Networks Architecture for Impact Sensitivity of Energetic Molecules Soo Gyeong Cho, Jeong Kook Kim, So-Young Song, Sung Kwang Lee, Kyoung Tai No | ||
| 116 | A Model for Predicting Aromatic Quadrupole Moments Shana Beg, Dianne Tran, Michael Lewis | ||
| 117 | The Effect of Basis Sets on MP2/R12-A Energies Phillip Smart, Michael S. Marshall, Tracy P. Hamilton | ||
| 118 | Basis Set Superposition Error in Intermolecular Complexes:Comparison of Correlation Consistent Basis Sets and Polarization Consistent Basis Sets Michael S. Marshall, Britany F. Matin, Tracy P. Hamilton | ||
| 119 | Energetic and Structural Comparison of Cisplatin and Analogs from DFT Calculations LaTanya Dixon | ||
| 120 | Modeling the Active Site, Loop Dynamics and Dimer Interface of Human Glutathione Synthetase Mary E. Anderson, Thomas R. Cundari, Adriana Dinescu, Khaldoon A. Barakat | ||
| 121 | An Integrated Approach to the Study of Intramolecular Hydrogen (H) Bonds (IMHBs) in Malonaldehyde Enol Derivatives and Naphthazarin: Trend in Energetic vs Geometrical Consequences Yitbarek Habte-Mariam, Ryza N. Musin | ||
| 122 | Predicting Tailored Substrate Specificity for a Natural Product Analog: A Test Case in Computational Enzyme Design Saurabh Vishnubhakat, Jens Meiler, Brian Bachmann | ||
| 123 | The Neighborhood Influence on Sphingosine 1-Phosphate pKa Mor M. Naor, Abby L. Parrill | ||
| 124 | Probing the Structure of 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase Enzyme from Plasmodium falciparum : Comparative Protein Modeling and Docking Studies Nidhi Singh, Gwénaël Chevé, Christopher R. McCurdy | ||
| 125 | Designed Polypeptides in Biomolecular Complexes and Multilayer Films: Modeling and Simulation Wanhua Zhao, Donald T. Haynie | ||
| 126 | Ab Initio Studies of Urea, Diborocarbonyl, and Related Molecules James L. Meeks | ||
| 127 | Computational Investigations of the Directing Effects of Sulfur Substituents in Electrophilic Aromatic Substitution D. Allen Clabo | ||
Back to The 57th Southeast/61st Southwest Regional Meeting (November 1-4, 2005)