Publications

15 results
2022
[15] Predicting protein–membrane interfaces of peripheral membrane proteins using ensemble machine learning (), In Briefings in Bioinformatics, . [details] [pdf] [doi]
[14] Inactive-to-Active Transition of Human Thymidine Kinase 1 Revealed by Molecular Dynamics Simulations (), In Journal of Chemical Information and Modeling, volume 62, . [details] [pdf] [doi]
[13] Membrane Composition and Raf[CRD]-Membrane Attachment Are Driving Forces for K-Ras4B Dimer Stability (), In The Journal of Physical Chemistry B, volume 126, . [details] [pdf] [doi]
2021
[12] The effect of S427F mutation on RXRα activity depends on its dimeric partner (), In Chem. Sci., . [details] [pdf] [doi]
[11] FEPrepare: A Web-Based Tool for Automating the Setup of Relative Binding Free Energy Calculations (), In J. Chem. Inf. Model., volume 61, . [details] [pdf] [doi]
[10] 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
[9] Coating of magnetic nanoparticles affects their interactions with model cell membranes (), In Biochimica et Biophysica Acta (BBA) - General Subjects, volume 1864, . [details] [pdf] [doi]
[8] Allostery in membrane proteins (), In Current Opinion in Structural Biology, volume 62, . [details] [pdf] [doi]
[7] Unravelling the effect of the E545K mutation on PI3Kα kinase ( and ), In Chemical Science, volume , . [details] [pdf] [doi]
[6] 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]
[5] 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
[4] Insights into the mechanism of the PIK3CA E545K activating mutation using MD simulations. (, , and ), In Sci Rep, volume 8, . [details] [pdf] [doi]
2017
[3] Informed walks: whispering hints to gene hunters inside networks’ jungle (), In BMC systems biology, volume 11, . [details] [pdf] [doi]
[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]