Structural Relaxation of L-Alanine Molecule with Water Molecules and its Electrons Density of States by Dft

Authors

  • N. T. Tayade  Department of Physics, Govt Institute of Science, Nagpur, Maharashtra, India
  • A. T. Shende  Department of Physics, Dr. S. D. Devsey, Arts College and Commerce and Science College, Wada, Palghar, Maharashtra, India
  • M. P. Tirpude  Department of Physics, Annasaheb Vartak College of Arts, K.M College of Arts & E.S. Andrades College of Science, Vasai, Dist Palghar, Maharashtra, India

Keywords:

DFT ground state calculation, Density of states, Energy band gap, L-Alanine, Protein

Abstract

Computer simulation methods currently have important predictive power and play a key role in understanding biological process including the model of protein, DNA and liquid water. The paper deals with the DOS and band gap of the L-Alanine calculated by DFT using plane wave method. The study conducted the ionic optimization for the relaxation in structure of L-Alanine in water to see its electron’s density of state. As a relaxation progressed, how the variation in Eg, Ef and DOS occurred has been reported with supported explanation.

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International Journal of Scientific Research in Science and Technology

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Published

2018-03-10

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Volume 4, Issue 4, March-April-2018

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Research Articles

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How to Cite

[1]
N. T. Tayade, A. T. Shende, M. P. Tirpude, " Structural Relaxation of L-Alanine Molecule with Water Molecules and its Electrons Density of States by Dft, International Journal of Scientific Research in Science and Technology(IJSRST), Online ISSN : 2395-602X, Print ISSN : 2395-6011, Volume 4, Issue 4, pp.57-61, March-April-2018.