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Issue DateTitleAuthor(s)
12-Mar-2019Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitorsGranadino Roldán, José M.; Mey, Antonia S. J. S.; Pérez González, Juan J.; Bosisio, Stefano; Rubio Martínez, Jaime; Michel, Julien
Jan-2019Simulations of strongly coupled ions at a liquid-gas interface in time projection chambersAlonso de la Fuente, Albert
6-Feb-2020Motility and morphodynamics of confined cellsLavi, Ido; Meunier, Nicolas; Voituriez, Raphaël; Casademunt i Viader, Jaume
25-Oct-2012Distance dependence of triplet energy transfer in water and organic solvents: A QM/MD studyCurutchet Barat, Carles E.; Voityuk, Alexander A.
1-Oct-2016Assessment of the Sampling Performance of Multiple-Copy Dynamics versus a Unique TrajectoryPérez González, Juan J.; Santos Tomas, M.; Rubio Martínez, Jaime
5-Nov-2021Elucidating the activation mechanism of AMPK by direct pan-activator PF-739Aledavood, Elnaz; Gheeraert, Aria; Forte, Alessia; Vuillon, Laurent; Rivalta, Ivan; Luque Garriga, F. Xavier; Estarellas, Carolina
3-Jan-2008Dynamic ion pairs in the adsorption of isolated water molecules on alkaline-earth oxide (001) surfacesCarrasco Rodríguez, Javier; Illas i Riera, Francesc; López, Núria (López Alonso)
7-Aug-2019Understanding the mechanism of direct activation of AMP-kinase: Towards a fine allosteric tuning of the kinase activityAledavood, Elnaz; Moraes, Gleiciane; Lameira, Jeronimo; Castro, Ana; Luque Garriga, F. Xavier; Estarellas, Carolina
Jun-2022Ranking of inhibitors of SARS-CoV-2 Mpro protease with end-point methodologiesCruz Marín, Carlos
8-Jan-2020Computational Study of the Structure and Dynamics of Androgen Receptor Polyglutamine TractTopal, Busra