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Ημερομηνία	Τίτλος	Δημιουργός
2008	3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors	Durdagi, Serdar; Mavromoustakos, Thomas; Papadopoulos, Manthos G.
2009	N-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 mixtures	Kamaratos, Efstathios
2011	Docking and Molecular Dynamics Calculations of Pyrrolidinone Analog MMK16 Bound to COX and LOX Enzymes	Neophytou, N.; Leonis, G.; Stavrinoudakis, N.; Simcic, M.; Grdadolnik, S. Golic; Papavassilopoulou, E.; Michas, G.; Moutevelis-Minakakis, P.; Papadopoulos, Manthos G.; Zing, M.; Mavromoustakos, Thomas
2011	Comparison 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 activity	Koukoulitsa, Catherine; Durdagi, Serdar; Siapi, Eleni; Villalonga-Barber, Carolina; Alexi, Xanthippi; Steele, Barry R.; Micha-Screttas, Maria; Alexis, Michael N.; Tsantili-Kakoulidou, Anna; Mavromoustakos, Thomas
2011	Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculations	Tzoupis, Haralambos; Leonis, Georgios; Durdagi, Serdar; Mouchlis, Varnavas; Mavromoustakos, Thomas; Papadopoulos, Manthos G.
2011	Conformational Properties and Energetic Analysis of Aliskiren in Solution and Receptor Site	Politi, Aggeliki; Leonis, Georgios; Tzoupis, Haralambos; Ntountaniotis, Dimitrios; Papadopoulos, Manthos G.; Grdadolnik, Simona Golic; Mavromoustakos, Thomas
2016	Structure and dynamics of Water-Smectite interfaces: Hydrogen bonding and the origin of the sharp O-Dw/O-Hw infrared band from molecular simulations	Szczerba M.; Kuligiewicz A.; Derkowski A.; Gionis V.; Chryssikos G.D.; Kalinichev A.G.
2016	BNN27, a 17-spiroepoxy steroid derivative, interacts with and activates p75 neurotrophin receptor, rescuing cerebellar granule neurons from apoptosis	Pediaditakis I.; Kourgiantaki A.; Prousis K.C.; Potamitis C.; Xanthopoulos K.P.; Zervou M.; Calogeropoulou T.; Charalampopoulos I.; Gravanis A.
2016	Development of a potent 2-oxoamide inhibitor of secreted phospholipase A2 guided by molecular docking calculations and molecular dynamics simulations	Vasilakaki S.; Barbayianni E.; Leonis G.; Papadopoulos M.G.; Mavromoustakos T.; Gelb M.H.; Kokotos G.
2017	Molecular dynamics study of structural reorganization by electro-thermal poling in sodium diborate glass	Vegiri A.; Kamitsos E.I.
2017	Handbook of computational chemistry	Leszczynski J.; Kaczmarek-Kedziera A.; Puzyn T.; Papadopoulos M.G.; Reis H.; Shukla M.K.
2019	Electric properties of hydrated uracil: From micro- to macrohydration	Hrivnák T.; Budzák Š.; Reis H.; Zaleśny R.; Carbonnière P.; Medveď M.
2019	Glass transition and molecular dynamics in PHPMA-b-POEGMA block copolymers	Karatza A.; Klonos P.; Pispas S.; Kyritsis A.
2020	Hydration structure and dynamics of the favipiravir antiviral drug: A molecular modelling approach	Skarmoutsos, Ioannis; Maurin, Guillaume; Guardia, Elvira; Samios, Jannis
2020	Solvation structure and dynamics of the dimethylammonium cation diluted in liquid water: A molecular dynamics approach	Skarmoutsos, Ioannis; Guardia, Elvira
2021	Molecular dynamics and crystallization in polymers based on ethylene glycol methacrylates (EGMAs) with melt memory characteristics: from linear oligomers to comb-like polymers	Vassiliadou, Olga; Chrysostomou, Varvara; Pispas, Stergios; Klonos, Panagiotis A; Kyritsis, Apostolos
2021	Successes and failures of ReaxFF potentials for 3-fold coordinated carbon systems and graphene interactions with small molecules and atoms	Fthenakis, Zacharias G; Τozzini, Vallentina; Petsalakis, Ioannis D.; Lathiotakis, Nektarios N.
2021	Uniaxially Strained Graphene: Structural Characteristics and G-Mode Splitting	Kalosakas, George; Lathiotakis, Nektarios N.; Papagelis, Konstantinos
2022	Molecular investigation of artificial and natural sweeteners as potential anti-inflammatory agents	Chontzopoulou, Eleni; Papaemmanouil, Christina D; Chatziathanasiadou, Maria V; Kolokouris, Dimitrios; Kiriakidi, Sofia; Konstantinidi, Athina; Gerogianni, Ioanna; Tselios, Theodore; Kostakis, Ioannis K; Chrysina, Evangelia D. ; Hadjipavlou-Litina, Dimitra; Tzeli, Demeter; Tzakos, Andreas G; Mavromoustakos, Thomas
2022	Uniaxially Strained Graphene: Structural Characteristics and G-Mode Splitting	Kalosakas, G.; Lathiotakis, N.N.; Papagelis, K.

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