Browsing by Subject Molecular dynamics

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Showing results 8 to 17 of 17 < previous 
Published DateTitleAuthor(s)
Apr-2014Implicit and explicit solvent models for modelling a bifunctional arene ruthenium hydrogen-storage catalyst: a classical and ab initio molecular simulation studyBandaru, SateeshEnglish, Niall J.MacElroy, J. M. Don
2022Long-time methods for Molecular Dynamics simulations: Markov State Models and MilestoningNarayan, Brajesh
23-Jan-2012Mechanisms for thermal conduction in hydrogen hydrateEnglish, Niall J.Gorman, Paul D.MacElroy, J. M. Don
19-May-2011Molecular dynamics study of water in contact with TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surfaceKavathekar, Ritwik S.Dev, PratibhaEnglish, Niall J.MacElroy, J. M. Don
8-Dec-2015Phosphorylation of RAF Kinase Dimers Drives Conformational Changes that Facilitate TransactivationJambrina, Pablo G.Rauch, NoraPilkington, RuthRybakova, KatjaNguyen, Lan K.Kholodenko, Boris N.Buchete, Nicolae-ViorelKolch, WalterRosta, Edina
Feb-2014Photo-active and dynamical properties of hematite (Fe2O3)-water interfaces: An experimental and theoretical studyEnglish, Niall J.Rahman, MahfujurWadnerkar, NitinMacElroy, J. M. Don
7-Oct-2016SARAH Domain-mediated MST2-RASSF Dimeric InteractionsSánchez-Sanz, GoarTywoniuk, BartłomiejMatallanas, DavidRomano, DavidNguyen, Lan K.Kholodenko, Boris N.Rosta, EdinaKolch, WalterBuchete, Nicolae-Viorel
19-Oct-2011Study of translational, librational and intra-molecular motion of adsorbed liquid water monolayers at various TiO2 interfacesKavathekar, Ritwik S.English, Niall J.MacElroy, J. M. Don
17-Jan-2020Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer SimulationsSilva, Fernando Luís Barroso daCarloni, PaoloCheung, DavidGulzar, MuhammadJacquier, Jean ChristopheLobaskin, VladimirMacKernan, Donalet al.
8-Sep-2020Unfolding the prospects of computational (bio)materials modellingSevink, G. J. AgurLiwo, Jozef AdamAsinari, PietroMacKernan, Donalet al.