NSTI Nanotech 2009

DFT Calculation of interaction energies in model alanine and valine using different Basis sets

J. Singh, S.C. Singh
Allahabad University, IN

Keywords: density functional approximation, molecular modeling, basis set

Abstract:

Alanine and valine are the most important primary amino acids and take important roles in the protein, DNA, RNA and other biological molecular synthesis. Computational approaches to solve the complex problem in material science and biochemistry are fascinated now a day. Density functional theory Theoretical calculations are widely used for the calculation of molecular structures, isomer stability, drug designing and protein engineering etc. Energy of Alanine and Glycine amino acids are calculated using MINI and MIDI basis sets and BVWN, GVWN, PBEVWN, VWN, BLYP, GLYP, BOP, B3LYP, GOP, BHHLYP, PBELYP, PBEOP, PBE, LYP, OP, BECKE, GILL, SVWN, SOP and SLYP approaches. WINGAMESS software was used on XP operating system (Core 2-duo, 2.54 GHz & 2 GB RAM) for the complete computational calculations. Gabedit computational software was used for the creation of input file for GAMESS, while Chemcraft was used for graphical visualization of GAMESS output file. Potential energy, mulliken charges of these amino acids is calculated.
 
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