Kungl. Tekniska Högskolan Royal Institute of Technology
School of Biotechnology
Department of
Theoretical Chemistry
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Dr. Doc. N. Arul Murugan (Associate Professor)
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Dr. Doc. N. Arul Murugan,
Associate Professor,
Division of Theoretical Chemistry and Biology,
School of Biotechnology,
Royal Institute of Technology,
Recent publication
Investigation of the Binding Profiles of AZD2184 and Thioflavin T with Amyloid-β(1-42) Fibril by Molecular Docking and Molecular Dynamics Methods
G.Kuang, N. Arul Murugan, Y. Tu, A. Nordberg, and H. Ågren J. Phys. Chem. B,(2015) (DOI:10.1021/acs.jpcb.5b05964)
On the Relation Between Nonlinear Optical Properties of Push-Pull Molecules and the Metric of Charge Transfer Excitations
N.H. List, R. Zalesny, N. Arul Murugan, J. Kongsted, W. Bartkowiak, and H. Ågren J. Chem. Theory Comput.,(2015) (DOI:10.1021/acs.jctc.5b00538)
My main Research Topics
o Hybrid QM/MM modeling of structure and properties.
o Ab initio based novel materials design.
o Behavior of molecules in restricted dimensions.
o Molecular aggregation
o Materials under extreme pressure and temperature.
o Code development.
My current Projects:
o Color modeling (Solvatochromism, thermochromism, enzymichromism, metallochromism).
o Solvent and protein cavity effects on molecular structure and conformational distribution in flexible molecules.
o Modeling structure and properties of silicon clusters in solution
o Investigations into short-range order in hydrogen-bond network forming liquids
o Hydrogen bond break dynamics in the vicinity of biological molecules