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Computational Chemistry Research Group - CCRG

Group Head:  Dr. Uzma Habib

 

Dr. Uzma Habib is working as Assistant Professor at Research Center for Modeling and Simulation, National University of Sciences and Technology (NUST), Pakistan. 
She has completed her PhD from Heidelberg University, Germany in 2012
She has been engaged in teaching and research since Sept, 2013 and heading a research group of Computational Chemistry at RCMS
Her expertise in Computational Chemistry gives her great experience in application of techniques from Computational Chemistry to identify and understand patterns in the Inorganic/ Organic/ Organometallic complexes, ever-more complex problems of Biochemistry and the reaction mechanisms. 
She has published 02 research articles in ISI indexed journals. 
                                             

PhD    Inorganic Chemistry Institute, Ruprecht-Karls Universität Heidelberg, Germany

  • Year:                  2008-2013
  • Thesis Title:    “Theoretische Modellierung aktiver Zentren von molybdänabhängigen Enzymen (Molecular modeling on active sites of molybdenum dependent enzymes)”
  • Research Areas:    Computational Chemistry, Inorganic Chemistry, Organometallic Chemistry, Biochemistry 

  • M.Phil        Department of Chemistry, Quaid-e-Azam University, Pakistan      
     
       
    • Year:                  2004-2006
    • Degree:             Inorganic/ Analytical Chemistry
    • Thesis Title:    “Synthesis and structural characterization of transition metal complexes with N-donor ligands.”
    • Research Areas:    Inorganic Chemistry, Organometallic Chemistry, Analytical Chemistry

    Masters Students:

    Graduated:


    Mahum Riaz
    mriaz.mscse13@rcms.nust.edu.pk
    Thesis Title:
    DFT study on reaction mechanism of Acetylene Hydratase from Pelobacter Acetylenicus.
    ....................................................Picture........

    Present:

    Malik Zaheer Ahmed
    zahmed.mscse14@rcms.nust.edu.pk
    Thesis Title:
    Computational studies on trimethoprim and Sulfamethoxazole binding behaiour with Dihydrofolate Reduactse
    .................................Picture......................................
    Faheem Jan
    fjan.mscse14@rcms.nust.edu.pk
    Thesis Title:
    DFT study on reaction mechanism of Arsenite Oxidase.
    ​..................................Picture
     

    PUBLICATIONS

    Journals:

    Manuscripts Under Preparation / Submitted:

  • Uzma Habib, Matthias Hofmann, “Effect of Molybdenum and Tungsten on the reduction of nitrate in Nitrate Reductase, a DFT study”, SUBMITTED.
  • Uzma Habib, Matthias Hofmann, “DFT study on the ethylbenzene dehydrogenase enzyme”, SUBMITTED.
  • Uzma Habib, Matthias Hofmann, “DFT study on catalysis of metabolic redox reactions of mononuclear molybdenum enzymes”, Under Preparation
  • Uzma Habib, Matthias Hofmann, “DFT study on reaction mechanism of Acetylene Hydratase – a tungsten or molybdenum dependent enzyme”, Under Preparation
  • Manuscripts Accepted / Published:

  • Uzma Habib, Amin Badshah, Ulrich Flörke, Rizwana Aleem Qureshi, Bushra Mirza, Nazar-ul-Islam, Azeem Khan, “Synthesis of (2, 4-diamino-5-(3’, 4’, 5’-trimethoxybenzyl) pyrimidine Copper (II) complex at 20-25°C and its structural characterization”, Journal of Chemical Crystallography, 2009, Volume 39, Number 8, Pages 607-611.
  • Uzma Habib, Amin Badshah, Ulrich Flörke, Rizwana Aleem Qureshi, Bushra Mirza, Nazar-ul-Islam, Azeem Khan, “Synthesis and structural characterization of (2, 4-diamino-5-(3’, 4’, 5’-trimethoxybenzyl) pyrimidine Copper (II)) complex”, Journal of Chemical Crystallography, 2009, Volume 39, Number 10, Pages 730-734.
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