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Browse Helios by "NHRF Author"
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Showing results 21 to 40 of 111
DateTitleAuthor(s)Full text
2009Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: Umbrella motion in NH3Luis, Josep M.; Reis, Heribert; Papadopoulos, Manthos; Kirtman, Bernard
2009In Silico Drug Screening Approach for the Design of Magic Bullets: A Successful Example with Anti-HIV Fullerene Derivatized Amino AcidsDurdagi, Serdar; Supuran, Claudiu T.; Strom, T. Amanda; Doostdar, Nadjmeh; Kumar, Mananjali K.; Barron, Andrew R.; Mavromoustakos, Thomas; Papadopoulos, Manthos G.
2009The (hyper) polarizabilities of AuXeF and XeAuFHolka, F.; Avramopoulos, A.; Loboda, O.; Kelloe, V.; Papadopoulos, M. G.
2009Antihypertensive Drug Valsartan in Solution and at the AT(1) Receptor: Conformational Analysis, Dynamic NMR Spectroscopy, in Silico Docking, and Molecular Dynamics SimulationsPotamitis, Constantinos; Zervou, Maria; Katsiaras, Vassilis; Zoumpoulakis, Panagiotis; Durdagi, Serdar; Papadopoulos, Manthos G.; Hayes, Joseph M.; Grdadolnik, Simona Golic; Kyrikou, Ioanna; Argyropoulos, Dinutris; Vatougia, Georgia; Mavromoustakos, Thomas
2009Linear and Nonlinear Optical Properties of [60]Fullerene DerivativesLoboda, O.; Zalesny, R.; Avramopoulos, A.; Luis, J. -M.; Kirtman, B.; Tagmatarchis, N.; Reis, H.; Papadopoulos, M. G.
2009On the Role of Electrostatic Interactions in Stabilization of Oxidized Nucleic Acid Base ComplexesCzynikowska, Z.; Zalesny, R.; Papadopoulos, M. G.
2009Linear-Scaling Calculations of Linear and Nonlinear Optical Properties of [60]fullerene DerivativesLoboda, O.; Zalesny, R.; Avramopoulos, A.; Papadopoulos, M. G.; Artacho, E.
2009Symposium on "Recent Developments of the Calculation of Nonlinear Optical (NLO) Properties: The NLO Properties of Fullerene Derivatives and New Approaches to the Calculation of Vibrational Contributions"Loboda, O.; Avramopoulos, A.; Reis, H.; Papadopoulos, M. G.
2009Electronic and Vibrational Contributions to Hyperpolarizabilities of Medium-Size Organic MoleculesZalesny, R.; Krawczyk, P.; Bartkowiak, W.; Papadopoulos, M. G.
20083D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitorsDurdagi, Serdar; Mavromoustakos, Thomas; Papadopoulos, Manthos G.
2008Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulationsDurdagi, Serdar; Mavromoustakos, Thomas; Chronakis, Nikos; Papadopoulos, Manthos G.
2008On the origin of the large electron correlation contribution to the hyperpolarizabilities of some diacetylene rare gas compoundsPluta, Tadeusz; Avramopoulos, Aggelos; Papadopoulos, Manthos G.; Leszczynski, Jerzy
2008On the electron correlation effects on electronic and vibrational hyperpolarizability of merocyanine dyesZalesny, Robert; Papadopoulos, Manthos G.; Bartkowiak, Wojciech; Kaczmarek, Anna
2008Comparative molecular dynamics simulations of the potent synthetic classical cannabinoid ligand AMG3 in solution and at binding site of the CB1 and CB2 receptorsDurdagi, Serdar; Reis, Heribert; Papadopoulos, Manthos G.; Mavromoustakos, Thomas
2007Nonlinear optical properties of ferrocene- and porphyrin-[60]fullerene dyadsXenogiannopoulou, E.; Medved, M.; Iliopoulos, K.; Couris, S.; Papadopoulos, Manthos G.; Bonifazi, D.; Sooambar, C.; Mateo-Alonso, A.; Prato, M.
2007The application of 3D-QSAR studies for novel cannabinoid ligands substituted at the C1' position of the alkyl side chain on the structural requirements for binding to cannabinoid receptors CB1 and CB2Durdagi, S.; Kapou, A.; Kourouli, T.; Andreou, T.; Nikas, S. P.; Nahmias, V. R.; Papahatjis, Demetris P.; Papadopoulos, Manthos G.; Mavromoustakos, Thomas
2007Conformational analysis of AT1 antagonist valsartan using 2DNMR spectroscopy and computational analysis: determination of thermodynamic parameters through dynamic NMR spectroscopy and semi-empirical calculationsPotamitis, C.; Reis, Heribert; Zervou, Maria; Papadopoulos, Manthos G.; Mavromoustakos, Thomas
2007Testing the 3D QSAR/ComFA-CoMSIA results of flexible bioactive compounds with molecular docking studiesDurdagi, S.; Koukoulitsa, C.; Kapou, A.; Kourouli, T.; Andreou, T.; Nikas, S. P.; Nahmias, V. R.; Papahatjis, Demetris P.; Papadopoulos, Manthos G.; Mavromoustakos, Thomas
2007Calculation of the microscopic and macroscopic linear and nonlinear optical properties of liquid acetonitrile. II. Local fields and linear and nonlinear susceptibilities in quadrupolar approximationAvramopoulos, A.; Papadopoulos, Manthos G.; Reis, Heribert
2006Computer simulation of the linear and nonlinear optical susceptibilities of p-nitroaniline in cyclohexane, 1,4-dioxane, and tetrahydrofuran in quadrupolar approximation. II. Local field effects and optical susceptibilititiesReis, Heribert; Papadopoulos, Manthos G.; Grzybowski, A.
Showing results 21 to 40 of 111

 

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