Journal of
Medicinal Plants Research

  • Abbreviation: J. Med. Plants Res.
  • Language: English
  • ISSN: 1996-0875
  • DOI: 10.5897/JMPR
  • Start Year: 2007
  • Published Articles: 3835

Full Length Research Paper

Molecular dynamics, Monte Carlo and DFT studies of boron-nitride nano cones: properties investigating B10N11H7 (Thr)2 in different temperatures and solvents

F. Mollaamin1, N. Hooshmand2 and M. Monajjemi1*
1Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran. 2Science and Research Branch, Islamic Azad University, Tehran, Iran.
Email: [email protected]

  •  Accepted: 16 March 2011
  •  Published: 04 June 2011

Abstract

Quantum Monte Carlo (QMC), Molecular Dynamics (MD) simulations and Density Functional Theory (DFT) calculations at the level of B3LYP/3-21G carried out on the structure and stability of B10N11H7 (Thr)2 in bulk and different solvent medium. NMR parameters and thermodynamic properties were calculated to obtain chemical shift, stability and solvent effect. It was found that computationally efficient solvent modeling is possible and can reveal fine details of molecular structure, stability and dynamics. The results showed high stability of B10N11 nanocone, it can be the best candidate and much favorable in biological systems and drug delivery.

 

Key words: Molecular dynamics simulations, solvent effect, DFT, B10N11H7(Thr)2, nanocone, Monte Carlo.

Copyright © 2024 Author(s) retain the copyright of this article.

This article is published under the terms of the Creative Commons Attribution License 4.0

Back to Vol. 5 No. 11
Back to articles
  • Articles on Google by:
SUBSCRIBE TO RSS
SUBMIT MANUSCRIPT
CONFERENCES