Dr. Doc. N. Arul Murugan
Dr. Doc. N. Arul Murugan
KTH Royal Institute of Technology, Wroclaw University of Science and Technology, Polytechnic
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Structure-based drug designing and immunoinformatics approach for SARS-CoV-2
P.K. Panda, N. A. Murugan, P. Patel, S. K. Verma, W. Luo, H.-G. Rubahn, Y.K ...
Science advances 8097, 2020
882020
Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship
NA Murugan, J Kongsted, Z Rinkevicius, H Ågren
Proceedings of the National Academy of Sciences 107 (38), 16453-16458, 2010
662010
Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution
NA Murugan, J Kongsted, Z Rinkevicius, K Aidas, KV Mikkelsen, H Ågren
Physical Chemistry Chemical Physics 13 (27), 12506-12516, 2011
642011
A high affinity red fluorescence and colorimetric probe for amyloid β aggregates
K Rajasekhar, N Narayanaswamy, NA Murugan, G Kuang, H Ågren, ...
Scientific reports 6 (1), 1-10, 2016
582016
Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and nonpolar solvents using hybrid QM/MM techniques
N Arul Murugan, J Kongsted, Z Rinkevicius, K Aidas, H Ågren
The Journal of Physical Chemistry B 114 (42), 13349-13357, 2010
512010
Demystifying the solvatochromic reversal in Brooker’s merocyanine dye
NA Murugan, J Kongsted, Z Rinkevicius, H Ågren
Physical Chemistry Chemical Physics 13 (4), 1290-1292, 2011
502011
Aβ plaque-selective NIR fluorescence probe to differentiate Alzheimer's disease from tauopathies
K Rajasekhar, N Narayanaswamy, NA Murugan, K Viccaro, HG Lee, ...
Biosensors and Bioelectronics 98, 54-61, 2017
482017
Solvent dependence of structure, charge distribution, and absorption spectrum in the photochromic merocyanine− spiropyran pair
NA Murugan, S Chakrabarti, H Ågren
The Journal of Physical Chemistry B 115 (14), 4025-4032, 2011
482011
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, NA Murugan, Y Tu, A Nordberg, H Ågren
The Journal of Physical Chemistry B 119 (35), 11560-11567, 2015
452015
Color modeling of protein optical probes
NA Murugan, J Kongsted, Z Rinkevicius, H Ågren
Physical Chemistry Chemical Physics 14 (3), 1107-1112, 2012
422012
Cross-interaction of tau PET tracers with monoamine oxidase B: evidence from in silico modelling and in vivo imaging
NA Murugan, K Chiotis, E Rodriguez-Vieitez, L Lemoine, H Ågren, ...
European journal of nuclear medicine and molecular imaging 46 (6), 1369-1382, 2019
402019
Dioxygen spectra and bioactivation
BF Minaev, NA Murugan, H Ågren
International Journal of Quantum Chemistry 113 (14), 1847-1867, 2013
392013
The role of molecular conformation and polarizable embedding for one-and two-photon absorption of disperse orange 3 in solution
DL Silva, NA Murugan, J Kongsted, Z Rinkevicius, S Canuto, H Ågren
The Journal of Physical Chemistry B 116 (28), 8169-8181, 2012
392012
Computational investigation on Andrographis paniculata phytochemicals to evaluate their potency against SARS-CoV-2 in comparison to known antiviral …
NA Murugan, CJ Pandian, J Jeyakanthan
Journal of Biomolecular Structure and Dynamics 39 (12), 4415-4426, 2021
382021
Conformations, structural transitions and visible near-infrared absorption spectra of four-, five-and six-coordinated Cu (II) aqua complexes
KJ de Almeida, NA Murugan, Z Rinkevicius, HW Hugosson, O Vahtras, ...
Physical Chemistry Chemical Physics 11 (3), 508-519, 2009
372009
Identification of Dihydrofuro[3,4-d]pyrimidine Derivatives as Novel HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors with Promising Antiviral Activities and …
D Kang, H Zhang, Z Wang, T Zhao, T Ginex, FJ Luque, Y Yang, G Wu, ...
Journal of medicinal chemistry 62 (3), 1484-1501, 2019
362019
Different Positron Emission Tomography Tau Tracers Bind to Multiple Binding Sites on the Tau Fibril: Insight from Computational Modeling
NA Murugan, A Nordberg, H Ågren
ACS chemical neuroscience 9 (7), 1757–1767, 2018
362018
Advanced glycation end products modulate structure and drug binding properties of albumin
S Awasthi, NA Murugan, NT Saraswathi
Molecular pharmaceutics 12 (9), 3312-3322, 2015
362015
Toward fully nonempirical simulations of optical band shapes of molecules in solution: A case study of heterocyclic ketoimine difluoroborates
R Zalesny, NA Murugan, F Gel’mukhanov, Z Rinkevicius, B Ośmiałowski, ...
The Journal of Physical Chemistry A 119 (21), 5145-5152, 2015
352015
Acetylene-sourced CVD-synthesised catalytically active graphene for electrochemical biosensing
AO Osikoya, O Parlak, NA Murugan, ED Dikio, H Moloto, L Uzun, ...
Biosensors and Bioelectronics 89, 496-504, 2017
332017
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