Kungl. Tekniska Högskolan Royal Institute of Technology
School of Biotechnology
Department of
Theoretical Chemistry 		Top Illustration
Arul Murugan (Researcher)
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N. Arul Murugan (Researcher),
Department of Theoretical Chemistry and Biology,
School of Biotechnology,
Royal Institute of Techonolgy,
Sweden.
Recent publications
o Color Modeling of Protein Optical Probes
N. Arul Murugan, Jacob Kongsted, Z. Rinkevicius, and Hans Ågren Phys. Chem. Chem. Phys., 14, 2339(2012)
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o Encapsulation influence on EPR parameters of spin-labels: 2,2,6,6-tetramethyl-4-methoxypiperidine-1-oxyl in cucurbit[8]uril.
Z. Rinkevicius, B. Frecus, N. Arul Murugan, J. Kongsted, O. Vahtras and H. Ågren JCTC, 8,257(2012)
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My main Research Topics
o Hybrid QM/MM modeling of structure and properties.
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o Ab initio based novel materials design.
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o Behavior of molecules in restricted dimensions.
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o Molecular aggregation
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o Materials under extreme pressure and temperature.
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o Code development.
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My current Projects:
o Color modeling (Solvatochromism, thermochromism, enzymechromism, metallochromism).
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o Solvent and protein cavity effects on molecular structure and conformational distribution in flexible molecules.
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o Modeling structure and properties of silicon clusters in solution
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o Investigations into short-range order in hydrogen-bond network forming liquids
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o Hydrogen bond break dynamics in the vicinity of biological molecules
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murugan-at-theochem.kth.se