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
The culprit is in the cave: The core sites explain the binding profiles of amyloid specific tracers
N. Arul Murugan, C. Halldin, A. Nordberg, B. Langstrom, H. Agren J. Phys. Chem. Letter(2016) (DOI:10.1021/acs.jpclett.6b01586)
An Effective High Affinity Red Fluorescent and Colorimetric Probe for Amyloid Aggregation
K. Rajasekhar, N. Naryanaswamy, N. Arul Murugan, G. Kuang, H. Agren, T. Govindaraju Nature Scientific Reports,6, 23668(2016)
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