Dr. N. Arul Murugan | Neurocare-eLAB

Academic Qualifications

Docent (2015): Appointed as Docent (Associate Professor) in Theoretical Chemistry and Biology at KTH, Sweden.
Ph.D. (2005): Computational Chemistry, SSCU, Indian Institute of Science, Bangalore, India.
Thesis: Molecular simulations of temperature induced disorder and pressure induced ordering in organic molecular crystals.
M.Sc. (1998): Chemistry, GRI-Deemed University, Dindigul, India.
B.Sc. (1996): Chemistry, Physics, Maths, R.D.M. Govt. Arts college, Sivaganga, India.

Work Experience

Dec 2021 - Present

Associate Professor

Department of Computational Biology, IIIT-Delhi, India.

Apr 2021 - Dec 2021

Docent (Associate Professor) / Forskare

Dept. of Computer Science, KTH, Sweden.

Apr 2015 - Mar 2021

Docent / Forskare

Division of Theoretical Chemistry and Biology, KTH, Sweden.

Apr 2011 - Mar 2015

Forskare

Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH, Sweden.

Postdoctoral Experience

2009 - 2011

Postdoctoral Fellow

Dept. of Theoretical Chemistry, School of Biotechnology, KTH, Sweden.

2009

Postdoctoral Fellow (with Prof. J.Ll. Tamarit)

Dept. of Physics and Nuclear Engineering, UPC, Barcelona, Spain.

2007 - 2008

Postdoctoral Fellow (with Dr. Håkan Hugosson)

Dept. of Theoretical Chemistry, KTH, Sweden.

2006 - 2007

Postdoctoral Fellow (with Prof. J.-P. Ryckaert)

Laboratory for Physics of Polymers, ULB, Brussels, Belgium.

2005 - 2006

Postdoctoral Fellow (with Prof. S. Yashonath)

Condensed Matter Theory Unit, JNCASR, Bangalore, India.

Fellowships & Awards

Entry in single year impact list of world’s TOP 2% scientists database, September, 2024.
Juan de la Cierva postdoctoral fellowship (Spanish Ministry of Science and Innovation), 2008.
Wenner-Gren postdoctoral fellowship, 2007.
FNRS research fellow (Belgian National Fund for Scientific Research), 2005.
Qualified Joint CSIR-UGC JRF/Eligibility for Lectureship (2002) and GATE (1998).

Research Grants

PI: "AI-based bio-design for developing peptide therapeutics against pneumonia-causing pathogens" (DBT-Vinnova, 2025).
Co-PI: "Identification of therapeutically actionable mutations in ATP7B protein in Wilson’s disease" (DBT, 2024).
PI: "AI Based Virtual Screening and De Novo Compounds Design Toolbox" (SERB-SURE, 2023).
PI: "Developing a work-flow for a machine learning based virtual screening" (iHub-Data, IIIT-H, 2023).
Co-Investigator: STINT supported Indo-Swedish research initiation grant (2023).
Co-Investigator: Swedish Research Council network grant for Alzheimer’s diagnostics (2019).
Co-Investigator: Swedish Research Council Indo-Swedish grant on Nanoparticles (2017).

Teaching & Codes

Courses Taught at IIIT-D

Algorithms in Computational Biology (BIO522)
Cheminformatics

Codes Developed

BioFrag: QM fragmentation scheme for computing protein-ligand interaction energies.
BioPFF/PeptPFF: Automated generation of polarizable force-fields for proteins, DNA, and membranes.
FoldAbinit: Software for predicting secondary structures of peptides using DFT and Monte Carlo sampling.
ToolsQMMM: Codes for computing/analyzing one and two-photon properties of molecules in bio-environments.
FloppyMC: Variable shape/size Monte Carlo code for organic molecular crystals.

Dr. Doc. N. Arul Murugan