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ΤύποςΗμερομηνίαΤίτλοςΔημιουργόςΠλήρες κείμενο
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20083D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitorsDurdagi, Serdar; Μαυρομούστακος, Θωμάς; Παπαδόπουλος, Μάνθος Γ.
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2009N-2(C-3 Pi(u)) -> N-2(B-3 Pi(g))+hv fluorescence increase due to collisional intermolecular energy transfer induced by discharged O-2 in active nitrogen and oxygen mixturesΚαμαράτος, Ευστάθιος
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2011Docking and Molecular Dynamics Calculations of Pyrrolidinone Analog MMK16 Bound to COX and LOX EnzymesNeophytou, N.; Leonis, G.; Stavrinoudakis, N.; Simcic, M.; Grdadolnik, S. Golic; Papavassilopoulou, E.; Michas, G.; Moutevelis-Minakakis, P.; Παπαδόπουλος, Μάνθος Γ.; Zing, M.; Μαυρομούστακος, Θωμάς
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2011Comparison of thermal effects of stilbenoid analogs in lipid bilayers using differential scanning calorimetry and molecular dynamics: correlation of thermal effects and topographical position with antioxidant activityKoukoulitsa, Catherine; Durdagi, Serdar; Σιάπη, Ελένη; Βιλλιαλονγκα-Μπαρμπέρ, Καρολίνα; Alexi, Xanthippi; Στηλ, Μπάρυ; Μίχα-Σκρέττα, Μαρία; Αλέξης, Μιχαήλ Ν.; Tsantili-Kakoulidou, Anna; Μαυρομούστακος, Θωμάς
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2011Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculationsTzoupis, Haralambos; Leonis, Georgios; Durdagi, Serdar; Mouchlis, Varnavas; Μαυρομούστακος, Θωμάς; Παπαδόπουλος, Μάνθος Γ.
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2011Conformational Properties and Energetic Analysis of Aliskiren in Solution and Receptor SitePoliti, Aggeliki; Leonis, Georgios; Tzoupis, Haralambos; Ntountaniotis, Dimitrios; Παπαδόπουλος, Μάνθος Γ.; Grdadolnik, Simona Golic; Μαυρομούστακος, Θωμάς
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2016Development of a potent 2-oxoamide inhibitor of secreted phospholipase A2 guided by molecular docking calculations and molecular dynamics simulationsVasilakaki S.; Barbayianni E.; Leonis G.; Papadopoulos M.G.; Mavromoustakos T.; Gelb M.H.; Kokotos G.
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2016Structure and dynamics of Water-Smectite interfaces: Hydrogen bonding and the origin of the sharp O-Dw/O-Hw infrared band from molecular simulationsSzczerba M.; Kuligiewicz A.; Derkowski A.; Gionis V.; Chryssikos G.D.; Kalinichev A.G.
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2016BNN27, a 17-spiroepoxy steroid derivative, interacts with and activates p75 neurotrophin receptor, rescuing cerebellar granule neurons from apoptosisPediaditakis I.; Kourgiantaki A.; Prousis K.C.; Potamitis C.; Xanthopoulos K.P.; Zervou M.; Calogeropoulou T.; Charalampopoulos I.; Gravanis A.
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2017Handbook of computational chemistryLeszczynski J.; Kaczmarek-Kedziera A.; Puzyn T.; Papadopoulos M.G.; Reis H.; Shukla M.K.
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2017Molecular dynamics study of structural reorganization by electro-thermal poling in sodium diborate glassVegiri A.; Kamitsos E.I.
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2019Glass transition and molecular dynamics in PHPMA-b-POEGMA block copolymersKaratza A.; Klonos P.; Pispas S.; Kyritsis A.
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2019Electric properties of hydrated uracil: From micro- to macrohydrationHrivnák T.; Budzák Š.; Reis H.; Zaleśny R.; Carbonnière P.; Medveď M.
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