Δημοσιεύσεις

9 results
2021
[9] Evaluating the Efficiency of the Martini Force Field to Study Protein Dimerization in Aqueous and Membrane Environments (), In J. Chem. Theory Comput., volume 17, . [details] [pdf] [doi]
2020
[8] Coating of magnetic nanoparticles affects their interactions with model cell membranes (), In Biochimica et Biophysica Acta (BBA) - General Subjects, volume 1864, . [details] [pdf] [doi]
[7] Allostery in membrane proteins (), In Current Opinion in Structural Biology, volume 62, . [details] [pdf] [doi]
[6] Unravelling the effect of the E545K mutation on PI3Kα kinase ( and ), In Chemical Science, volume , . [details] [pdf] [doi]
[5] The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations (), In Journal of Computer-Aided Molecular Design, volume , . [details] [pdf] [doi]
[4] ChemBioServer 2.0: an advanced web server for filtering, clustering and networking of chemical compoundsfacilitating both drug discovery and repurposing (), In Bioinformatics, volume , . [details] [pdf] [doi]
2018
[3] Insights into the mechanism of the PIK3CA E545K activating mutation using MD simulations. (, , and ), In Sci Rep, volume 8, . [details] [pdf] [doi]
2017
[2] Magnetic nanoparticles coated with polyarabic acid demonstrate enhanced drug delivery and imaging properties for cancer theranostic applications (), In Scientific Reports, volume 7, . [details] [pdf] [doi]
[1] Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2 (), In Journal of Computer-Aided Molecular Design, . [details] [pdf] [doi]