Computational and theoretical chemistry is an interdisciplinary field across the traditional fields of science such as chemistry,physics,mathematics,computer science and engineering, and the venture by the leading research centres in the world. It has been used for years to study molecular and biomolecule rsystems to understand and strengthen the fundamental knowledge with a great impact on key researches, particularly in protein science and medicine. Computational chemistry presents contemporary developments in both theory and methodologies, and state-of-the-art applications.Current research topics in the Department of Chemistry UPM include protein structure prediction ;protein folding/unfolding;in silico modification of drug nanodelivery systems, computer-aided drug design,and chiral ionic liquids explored by different computational methods such as Quantum Mechanics(QM), Molecular Dynamics (MD) and Monte Carlo (MC).

Information on Key Researchers:

Keywords:Computational Chemistry,Molecular Simulation Techniques;Biocatalysts and Metalloenzymes;Self-assembly of Nanoemulsions; Drug Nanodelivery Systems

Research Highlights:

â—‹Secured more than RM 1 million research grants.

â—‹Won several medals and awards from various conferences and exhibitions in University, national, and international levels

Recent Publications

1. Nur Hana Faujan, Roghayeh Abedi Karjiban, IlangkumananKashaban, MahiranBasri, HamidonBasri. Computational Simulation of Palm Kernel Oil-based Nano-emulsions Aggregation as a Potential Parenteral Drug Delivery System. Arabian Journal of Chemistry, 2015 (in Press).

2. PikMunFoong, Roghayeh Abedi Karjiban, Yahaya M. Normi, Abu BakarSalleh and MohdBasyaruddin Abdul Rahman.Bioinformatics survey of the metal usage by psychrophilic yeast Glaciozymaantarctica PI12. Metallomics, 2015. DOI: 10.1039/C4MT00163J.

3. Roghayeh Abedi Karjiban, WuiZhuan Lim, MahiranBasri, MohdBasyaruddin Abdul Rahman.Molecular Dynamics of Thermoenzymes at High Temperature and Pressure: A Review. Protein Journal 2014, 33,369-376. DOI 10.1007/s10930-014-9568-8.

4. RuzannaYahya, Roghayeh Abedi Karjiban, MahiranBasri, MohdBasyaruddin Abdul Rahman, Mauricio Girardi. Monte Carlo simulation of mixed nonionic Brij surfactants in water.Journal of Molecular Modelling 2014, 20, 2512. DOI 10.1007/s00894-014-2512-1.

5. SooHuei Tan, Yahaya M Normi, Adam TheanChorLeow, Abu BakarSalleh, Roghayeh Abedi Karjiban, Abdul Munir Abdul Murad, Nor Muhammad Mahadi and MohdBasyaruddin Abdul Rahman. A Sco protein among the hypothetical proteins of Bacillus lehensis G1: Its 3D macromolecular structure and association with Cytochrome C Oxidase.BMC Structural Biology 2014, 14, 11. Doi: 10.1186/1472-6807-14-11.

Link to Postgraduat Study:
Teoretical and computational chemistry

Material Science

Catalysis

Organic Chemistry

Inorganic Chemistry

Updated:: 28/04/2017 [juitamdtahir]