Hydration of iron–porphyrins: ab initio quantum mechanical charge field molecular dynamics simulation study-Reference-Cited by-同舟云学术

Hydration of iron–porphyrins: ab initio quantum mechanical charge field molecular dynamics simulation study

Published:2017 Issue:45 Volume:19 Page:30822-30833
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Moin Syed Tarique¹²³^ORCID,Hofer Thomas S.⁴⁵⁶⁷^ORCID

Affiliation:

1. H.E.J. Research Institute of Chemistry International Center for Chemical and Biological Sciences University of Karachi

2. Karachi-75270

3. Pakistan

4. Theoretical Chemistry Division Institute of General

5. Inorganic and Theoretical Chemistry University of Innsbruck

6. A-6020 Innsbruck

7. Austria

Abstract

The ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) simulation approach was successfully applied to Fe²⁺–P and Fe³⁺–P in water to evaluate their structural, dynamical and energetic properties.

Funder

Bundesministerium für Wissenschaft und Forschung

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP04436D

Reference65 articles.

1. K. M. Smith and J. E.Falk , Porphyrins and metalloporphyrins , Elsevier , Amsterdam , 1975

2. Photochemistry of Iron-porphyrin complexes. Biomimetics and catalysis

3. Porphyrin Proteins and Enzymes

4. Functional Analogues of Cytochrome c Oxidase, Myoglobin, and Hemoglobin

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