Search for author: N. Arul Murugan

Found: 36 entries.

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1.

Amyloid Fibril Induced Structural and Spectral Modifications in the Thioflavin-T Optical Probe N. Arul Murugan, J.M. Olsen, J. Kongsted, Z. Rinkevicius, K. Aidas and H. Ågren J. Phys. Chem. Letters, 4(1), 70 (2013) DOI: 10.1021/jz3018557

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2.

Dimerization of a flocculent protein from Moringa oleifera: experimental evidence and in silico interpretation A.R. Pavankumar, R. Kayathri, N. Arul Murugan, Q. Zhang, V. Srivastava, C. Okoli, V. Bulone, G.K. Rajarao and H. Ågren Jounal of Biomolecular Structure and Dynamics, 00, 000 (2013)

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3.

Dioxygen spectra and bioactivation B.F. Minaev, N. Arul Murugan and H. Ågren Int. J. Quant. Chem. DOI: 10.1002/qua.24390 (2013) DOI: 10.1002/qua.24390

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4.

EPR spin Hamiltonian parameters of encapsulated spin-labels: Impact of the hydrogen bonding topology B. Frecus, Z. Rinkevicius, N. Arul Murugan, O. Vahtras, J. Kongsted and H. Ågren Phys. Chem. Chem. Phys. 15, 2427-2434 (2013) DOI: 10.1039/C2CP43951D

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5.

Hybrid density functional -- molecular mechanics calculations for core-electron binding energies of glycine in water solution J. Niskanen, N. Arul Murugan, Z. Rinkevicius, O. Vahtras, C. Li, S. Monti, V. Carravetta and H. Ågren Phys, Chem. Chem. Phys. 15, 244. (2013)

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6.

In silico modeling and experimental evidence of coagulant protein interaction with precursors for nanoparticle functionalization Chuka Okoli, S. Selvaraj, N. Arul Murugan, A.R. Pavankumar, Hans Ågren and Gunaratna Kuttuva Rajarao Journal of Biomolecular Structure and Dynamics (2013) DOI: 10.1080/07391102.2012.726534

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7.

Spatial spin-charge separation in neutral endohedral metallofullerene: A combined restricted open-shell MP2 and Car-Parrinello molecular dynamics study C. Mausumi, N. Arul Murugan, Mehboob Alam and Swapan Chakrabarti Chem. Phys. Lett., 557, 71 (2013) DOI: 10.1016/j.cplett.2012.11.068

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8.

Al3+ induced planarization, conformational arrest and metallochromic shift in a pyrimidine dione dye: Insight from integrated hybrid quantum-classical calculations S. Selvaraj, N. Arul Murugan and H. Ågren PCCP, 14(7), 2339 (2012) DOI: 10.1039/C2CP23238C

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9.

Binding Mechanism and Magnetic Properties of A Multifunctional Spin Label for Targeted EPR Imaging of Amyloid Proteins: Insight from Atomistic Simulations and First-Principles Calculations X. Li, Z. Rinkevicius, J. Kongsted, N. Arul Murugan and H. Ågren JCTC, 8(11), 4766–4774 (2012) DOI: 10.1021/ct300606q

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10.

Color modeling of protein optical probes N. Arul Murugan, J. Kongsted, Z. Rinkevicius and H. Ågren Phys. Chem. Chem. Phys., vol. 14, pp. 1107-1112 (2012) DOI: 10.1039/C1CP23060C

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11.

Differences in first neighbor orientation behind the anomalies in the low and high density trans-1,2-dichloroethene liquid Muriel Rovira-Esteva, N. Arul Murugan, L.C. Pardo, S. Busch, J. Tamarit, G. J. Cuello and F.J. Bermejo J. Chem. Phys., 136, 124514 (2012)

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12.

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 J. Chem. Theory Comput. vol. 8, pp. 257–263 (2012) DOI: 10.1021/ct200816z

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13.

How crucial are finite-temperature and solvent effects on structure and absorption spectra of Si10? N. Arul Murugan, I. Dasgupta, A. Chakraborty, N. Ganguli, J. Kongsted and H. Ågren J. Phys. Chem.C. 116(50), 26618 (2012) DOI: 10.1021/jp308737u

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14.

NMR spin-spin coupling constants in polymethine dyes as polarity indicators N. Arul Murugan, Kestutis Aidas, Jacob Kongsted, Zilvinas Rinkevicius and Hans Ågren Chemistry - A European Journal, 18, 11677 (2012) DOI: 10.1002/chem.201200270

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15.

Solvent Polarity Induced Conformational Unlocking of Asparagine A.R.K. Selvaraj, N. Arul Murugan and H. Ågren J. Phys. Chem. A, 116 (47), 11702 (2012) DOI: 10.1021/jp307715n

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16.

The Role of Molecular Conformation and Polarizable Embedding for One- and Two-Photon Absorption of Disperse Orange 3 in Solution D. Silva, N. Arul Murugan, J. Kongsted, Z. Rinkevicius, S. Canuto and H. Ågren J. Phys. Chem. B, 116 (2012) 8169 DOI: 10.1021/jp3032034

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17.

A Density Functional Theory/Molecular Mechanics Approach for Electronic g-Tensors of Solvated Molecules Z. Rinkevicius, N. Arul Murugan, J. Kongsted, A. Steindal, K. Aidas and H. Ågren J. Phys. Chem. B 115, 4350 (2011)

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18.

Demystifying the solvatochromic reversal in Brooker´s merocyanine dye N. Arul Murugan, J. Kongsted, Z. Rinkevicius and H. Ågren Phys. Chem. Chem. Phys, 13, (2011) 1290-1292

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19.

Density functional restricted-unrestricted/molecular mechanics theory for hyperfine coupling constants of molecules in solution Z. Rinkevicius, N. Arul Murugan, J. Kongsted, B. Frecus, A. Steindal and H. Ågren J. Chem. Theory Comput., vol. 7, 3261–3271 (2011) DOI: 10.1021/ct2003572

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20.

Hybrid density functional theory / molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution N. Arul Murugan, J. Kongsted, Z. Rinkevicius, K. Aidas, K.V. Mikkelsen and H. Ågren Phys. Chem. Chem. Phys. 13, 12506 (2011)

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21.

Modeling Solvatochromism of a Quinolinium Betaine Dye in Water Solvent Using Sequential Hybrid QM/MM and Semicontinuum Approach N. Arul Murugan J. Phys. Chem. B, 2011, 115 (5), pp 1056–1061 DOI: 10.1021/jp1049342

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22.

Modeling solvatochromism of Nile red in water N. Arul Murugan, Z. Rinkevicius and Hans Ågren IJQC, 111(7-8), 1521 (2011) DOI: 10.1002/qua.22655

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23.

Solvent Dependence of Structure, Charge Distribution and Absorption Spectrum in the Photochromic Merocyanine-Spiropyran Pair N. Arul Murugan, S. Chakrabarti and H. Ågren J. Phys. Chem. B, 115 (14), 4025 (2011) DOI: 10.1021/jp2004612

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24.

Break-down of the "first hyperpolarizability/ bond-length alternation parameter" relationship N. Arul Murugan, J. Kongsted, Z. Rinkevicius and H. Ågren Proc. Natl. Acad. Sci. USA, 107 (38), 16453. (2010) DOI: 10.1073/pnas.1006572107

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25.

Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and non-polar solvents using hybrid QM/MM techniques N. Arul Murugan, J. Kongsted, Z. Rinkevicius, K. Aidas and H. Ågren J. Phys. Chem. B, vol. 114, 13349–13357 (2010) DOI: 10.1021/jp1060717

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26.

Solvatochromic shift of phenol blue in water from a combined CPMD-QM/MM and Zindo approach N. Arul Murugan, Prakash Jha, Zilvinas Rinkevicius, Kenneth Ruud and Hans AAgren J. Chem. Phys.,132 (2010) 234508

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27.

1,2-dichloro ethane in haloalkane dehalogenase protein and in water solvent: A case study of the confinement effect on structural and dynamical properties N. Arul Murugan and Hans Ågren J. Phys. Chem. B, 113, 2293 (2009)

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28.

Conformations, structural transitions and visible near infrared absorption spectra of four-, five- and six-coordinated Cu(II) aqua complexes K. J. de Almeida, N. Arul Murugan, Z. Rinkevicius, H. W. Hugosson, O. Vahtras, A. Cesar and H. Ågren PCCP, vol. 11, 508 (2009) DOI: 10.1039/b806423g

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29.

Pressure dependence of crystal structure and molecular packing in anthracene N. Arul Murugan and P.C. Jha Molecular Physics, 107:16, 1689 (2009)

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30.

Role of dynamic flexibility in computing solvatochromic properties of dye-solvent systems: ortho-betaine in water N. Arul Murugan and Hans Ågren J. Phys. Chem. A 113, 2572 (2009)

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31.

Solvation shell structure of cyclooctylpyranone in water solvent and its comparative structure, dynamics and dipole moment in HIV protease N. Arul Murugan, P.C. Jha and Hans Ågren , Phys. Chem. Chem. Phys., 11, 6482 - 6489, (2009) DOI: 10.1039/b902816a

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32.

Solvent Dependence of Conformational Distribution, Molecular Geometry and Electronic Structure in Adenosine. N. Arul Murugan and Håkan W. Hugosson JPC-B, 113(4), 1012(2009). DOI: 10.1021/jp803058g

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33.

Solvent Dependence on Bond Length Alternation and Charge Distribution in Phenol Blue: A Car-Parrinello Molecular Dynamics Investigation N. Arul Murugan, Z. Rinkevicius and H. Ågren J. Phys. Chem. A 113, 4833 (2009)

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34.

Thermal behavior of disordered phase of caffeine molecular crystal: Insights from Monte Carlo simulation studies N. Arul Murugan and Ahmed Sayeed J. Chem. Phys. 130, 204514 (2009) DOI: 10.1063/1.3144878

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35.

Investigations into conformational transitions and solvation structure of a 7-piperidino-5,9-methanobenzo[8] annulene in water. N. Arul Murugan and Håkan W. Hugosson PCCP,10,6135(2008) DOI: 10.1039/b805505j

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36.

Solvent dependence of conformational transition and dipole moment distribution in dichloroethane: Insight from Car-Parrinello molecular dynamics calculations. N. Arul Murugan, H. W. Hugosson and Hans Ågren JPC-B, 112, 14673(2008)

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