Analysis of N-<i>tert</i>-Butoxy-Carboynl Anyhydride Formation Using Molecular Simulation

Estella Judith Salamula; Misael Silas Nadiye-Tabbiruka

doi:doi:10.11648/j.ijctc.20160403.11

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Analysis of N-tert-Butoxy-Carboynl Anyhydride Formation Using Molecular Simulation

Estella Judith Salamula, Misael Silas Nadiye-Tabbiruka

Published in International Journal of Computational and Theoretical Chemistry (Volume 4, Issue 3)

Received: 29 October 2016 Accepted: 5 December 2016 Published: 23 December 2016

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Abstract

Three dimensional structures of peptides: A, AG, AGA, AGAG and their cyclisation structures such as A-Cl, AG-Cl and their NCAs’ were drawn into a computer. Properties such as distance, angles, state surfaces were obtained and optimized to find the potential energy surface (PES), using a Gaussian program. These values were used to simulate the reaction of NCA formation from the precursor structures using their thermodynamic parameters’ (∆G, ∆H and ∆S) as a function of temperature, structure and length of the NCA precursor. The thermodynamic feasibility of the processes was investigated to augment work in the laboratory in view of the large number of applications including bio-organic synthesis and tissue engineering. Spontaneity of the reactions to form stable NCAs’ was found to increase with peptide length. The changes in thermodynamics, revealed more about the changes in energy with conformation in the reaction indicating that emphasis should be put on the general trends in the reaction, such that the increasingly negative values with length of molecules show increasing spontaneity of the reaction.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 4, Issue 3)
DOI	10.11648/j.ijctc.20160403.11
Page(s)	14-20
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2016. Published by Science Publishing Group

Keywords

Molecular Dynamics, QMMM, Conformational Change, N-tert Butoxy-Carboynl Anhydride, Peptides, Acid Chloride

References

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APA Style

Estella Judith Salamula, Misael Silas Nadiye-Tabbiruka. (2016). Analysis of N-tert-Butoxy-Carboynl Anyhydride Formation Using Molecular Simulation. International Journal of Computational and Theoretical Chemistry, 4(3), 14-20. https://doi.org/10.11648/j.ijctc.20160403.11

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ACS Style

Estella Judith Salamula; Misael Silas Nadiye-Tabbiruka. Analysis of N-tert-Butoxy-Carboynl Anyhydride Formation Using Molecular Simulation. Int. J. Comput. Theor. Chem. 2016, 4(3), 14-20. doi: 10.11648/j.ijctc.20160403.11

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AMA Style

Estella Judith Salamula, Misael Silas Nadiye-Tabbiruka. Analysis of N-tert-Butoxy-Carboynl Anyhydride Formation Using Molecular Simulation. Int J Comput Theor Chem. 2016;4(3):14-20. doi: 10.11648/j.ijctc.20160403.11

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@article{10.11648/j.ijctc.20160403.11,
  author = {Estella Judith Salamula and Misael Silas Nadiye-Tabbiruka},
  title = {Analysis of N-tert-Butoxy-Carboynl Anyhydride Formation Using Molecular Simulation},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {4},
  number = {3},
  pages = {14-20},
  doi = {10.11648/j.ijctc.20160403.11},
  url = {https://doi.org/10.11648/j.ijctc.20160403.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20160403.11},
  abstract = {Three dimensional structures of peptides: A, AG, AGA, AGAG and their cyclisation structures such as A-Cl, AG-Cl and their NCAs’ were drawn into a computer. Properties such as distance, angles, state surfaces were obtained and optimized to find the potential energy surface (PES), using a Gaussian program. These values were used to simulate the reaction of NCA formation from the precursor structures using their thermodynamic parameters’ (∆G, ∆H and ∆S) as a function of temperature, structure and length of the NCA precursor. The thermodynamic feasibility of the processes was investigated to augment work in the laboratory in view of the large number of applications including bio-organic synthesis and tissue engineering. Spontaneity of the reactions to form stable NCAs’ was found to increase with peptide length. The changes in thermodynamics, revealed more about the changes in energy with conformation in the reaction indicating that emphasis should be put on the general trends in the reaction, such that the increasingly negative values with length of molecules show increasing spontaneity of the reaction.},
 year = {2016}
}

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TY  - JOUR
T1  - Analysis of N-tert-Butoxy-Carboynl Anyhydride Formation Using Molecular Simulation
AU  - Estella Judith Salamula
AU  - Misael Silas Nadiye-Tabbiruka
Y1  - 2016/12/23
PY  - 2016
N1  - https://doi.org/10.11648/j.ijctc.20160403.11
DO  - 10.11648/j.ijctc.20160403.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 14
EP  - 20
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20160403.11
AB  - Three dimensional structures of peptides: A, AG, AGA, AGAG and their cyclisation structures such as A-Cl, AG-Cl and their NCAs’ were drawn into a computer. Properties such as distance, angles, state surfaces were obtained and optimized to find the potential energy surface (PES), using a Gaussian program. These values were used to simulate the reaction of NCA formation from the precursor structures using their thermodynamic parameters’ (∆G, ∆H and ∆S) as a function of temperature, structure and length of the NCA precursor. The thermodynamic feasibility of the processes was investigated to augment work in the laboratory in view of the large number of applications including bio-organic synthesis and tissue engineering. Spontaneity of the reactions to form stable NCAs’ was found to increase with peptide length. The changes in thermodynamics, revealed more about the changes in energy with conformation in the reaction indicating that emphasis should be put on the general trends in the reaction, such that the increasingly negative values with length of molecules show increasing spontaneity of the reaction.
VL  - 4
IS  - 3
ER  -

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Author Information

Estella Judith Salamula

Department of Chemistry, Makerere University, Kampala, Uganda, East Africa
Misael Silas Nadiye-Tabbiruka

Department of Chemistry, University of Botswana, Gabarone, Botswana

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Plain Text BibTeX RIS

APA Style

Estella Judith Salamula, Misael Silas Nadiye-Tabbiruka. (2016). Analysis of N-tert-Butoxy-Carboynl Anyhydride Formation Using Molecular Simulation. International Journal of Computational and Theoretical Chemistry, 4(3), 14-20. https://doi.org/10.11648/j.ijctc.20160403.11

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ACS Style

Estella Judith Salamula; Misael Silas Nadiye-Tabbiruka. Analysis of N-tert-Butoxy-Carboynl Anyhydride Formation Using Molecular Simulation. Int. J. Comput. Theor. Chem. 2016, 4(3), 14-20. doi: 10.11648/j.ijctc.20160403.11

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AMA Style

Estella Judith Salamula, Misael Silas Nadiye-Tabbiruka. Analysis of N-tert-Butoxy-Carboynl Anyhydride Formation Using Molecular Simulation. Int J Comput Theor Chem. 2016;4(3):14-20. doi: 10.11648/j.ijctc.20160403.11

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@article{10.11648/j.ijctc.20160403.11,
  author = {Estella Judith Salamula and Misael Silas Nadiye-Tabbiruka},
  title = {Analysis of N-tert-Butoxy-Carboynl Anyhydride Formation Using Molecular Simulation},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {4},
  number = {3},
  pages = {14-20},
  doi = {10.11648/j.ijctc.20160403.11},
  url = {https://doi.org/10.11648/j.ijctc.20160403.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20160403.11},
  abstract = {Three dimensional structures of peptides: A, AG, AGA, AGAG and their cyclisation structures such as A-Cl, AG-Cl and their NCAs’ were drawn into a computer. Properties such as distance, angles, state surfaces were obtained and optimized to find the potential energy surface (PES), using a Gaussian program. These values were used to simulate the reaction of NCA formation from the precursor structures using their thermodynamic parameters’ (∆G, ∆H and ∆S) as a function of temperature, structure and length of the NCA precursor. The thermodynamic feasibility of the processes was investigated to augment work in the laboratory in view of the large number of applications including bio-organic synthesis and tissue engineering. Spontaneity of the reactions to form stable NCAs’ was found to increase with peptide length. The changes in thermodynamics, revealed more about the changes in energy with conformation in the reaction indicating that emphasis should be put on the general trends in the reaction, such that the increasingly negative values with length of molecules show increasing spontaneity of the reaction.},
 year = {2016}
}

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TY  - JOUR
T1  - Analysis of N-tert-Butoxy-Carboynl Anyhydride Formation Using Molecular Simulation
AU  - Estella Judith Salamula
AU  - Misael Silas Nadiye-Tabbiruka
Y1  - 2016/12/23
PY  - 2016
N1  - https://doi.org/10.11648/j.ijctc.20160403.11
DO  - 10.11648/j.ijctc.20160403.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 14
EP  - 20
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20160403.11
AB  - Three dimensional structures of peptides: A, AG, AGA, AGAG and their cyclisation structures such as A-Cl, AG-Cl and their NCAs’ were drawn into a computer. Properties such as distance, angles, state surfaces were obtained and optimized to find the potential energy surface (PES), using a Gaussian program. These values were used to simulate the reaction of NCA formation from the precursor structures using their thermodynamic parameters’ (∆G, ∆H and ∆S) as a function of temperature, structure and length of the NCA precursor. The thermodynamic feasibility of the processes was investigated to augment work in the laboratory in view of the large number of applications including bio-organic synthesis and tissue engineering. Spontaneity of the reactions to form stable NCAs’ was found to increase with peptide length. The changes in thermodynamics, revealed more about the changes in energy with conformation in the reaction indicating that emphasis should be put on the general trends in the reaction, such that the increasingly negative values with length of molecules show increasing spontaneity of the reaction.
VL  - 4
IS  - 3
ER  -

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