Molecular Simulations of Porphyrins and Heme Proteins

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Description

An overview of the use of classical mechanical molecular simulations of porphyrins, hydroporphyrins, and heme proteins is given. The topics cover molecular mechanics calculations of structures and conformer energies of porphyrins, energies of barriers for interconversion between stable conformers, molecular dynamics of porphyrins and heme proteins, and normal-coordinate structural analysis of experimental and calculated porphyrin structures. Molecular mechanics and dynamics are currently a fertile area of research on porphyrins. In the future, other computational methods such as Monte Carlo simulations, which have yet to be applied to porphyrins, will come into use and open new avenues of research into molecular ... continued below

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14 p.

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SHELNUTT,JOHN A. January 18, 2000.

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This article is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 14 times . More information about this article can be viewed below.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM, and Livermore, CA (United States)
    Place of Publication: Albuquerque, New Mexico

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Description

An overview of the use of classical mechanical molecular simulations of porphyrins, hydroporphyrins, and heme proteins is given. The topics cover molecular mechanics calculations of structures and conformer energies of porphyrins, energies of barriers for interconversion between stable conformers, molecular dynamics of porphyrins and heme proteins, and normal-coordinate structural analysis of experimental and calculated porphyrin structures. Molecular mechanics and dynamics are currently a fertile area of research on porphyrins. In the future, other computational methods such as Monte Carlo simulations, which have yet to be applied to porphyrins, will come into use and open new avenues of research into molecular simulations of porphyrins.

Physical Description

14 p.

Notes

OSTI as DE00750311

Medium: P; Size: 14 pages

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  • Journal Name: Journal of Porphyrins and Phthalocyanies; Other Information: Submitted to Journal of Porphyrins and Phthalocyanies

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  • Report No.: SAND2000-0156J
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 750311
  • Archival Resource Key: ark:/67531/metadc708198

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

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  • January 18, 2000

Added to The UNT Digital Library

  • Sept. 12, 2015, 6:31 a.m.

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  • April 7, 2017, 2:35 p.m.

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SHELNUTT,JOHN A. Molecular Simulations of Porphyrins and Heme Proteins, article, January 18, 2000; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc708198/: accessed September 21, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.