Δημοσιεύσεις

15 results
2019
[15] Biodegradation of Cellulose in Laboratory-Scale Bioreactors: Experimental and Numerical Studies (, and ), In Journal of Polymers and the Environment, . [details] [pdf] [doi]
[14] Shear Rheology of Unentangled and Marginally Entangled Ring Polymer Melts from Large-Scale Nonequilibrium Molecular Dynamics Simulations (, , and ), In Polymers, volume 11, . [details] [pdf] [doi]
[13] Structural characterization and molecular dynamics simulations of the caprine and bovine solute carrier family 11 A1 (SLC11A1) ( and ), In Journal of Computer-Aided Molecular Design, volume 33, . [details] [pdf] [doi]
[12] The gram-negative outer membrane modeler: Automated building of lipopolysaccharide-rich bacterial outer membranes in four force fields (, and ), In Journal of Computational Chemistry, volume 40, . [details] [pdf] [doi]
[11] Delving into the amyloidogenic core of human leukocyte chemotactic factor 2 (, , , , and ), In Journal of Structural Biology, . [details] [pdf] [doi]
2018
[10] Insights into the mechanism of the PIK3CA E545K activating mutation using MD simulations. (, , and ), In Sci Rep, volume 8, . [details] [pdf] [doi]
[9] Discovery of Novel Adenosine Receptor Antagonists through a Combined Structure- and Ligand-Based Approach Followed by Molecular Dynamics Investigation of Ligand Binding Mode (, , , , , , , and ), In Journal of Chemical Information and Modeling, volume 58, . [details] [pdf] [doi]
[8] αCGRP, another amyloidogenic member of the CGRP family (, , , , , and ), In Journal of Structural Biology, volume 203, . [details] [pdf] [doi]
2017
[7] 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]
[6] 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]
2016
[5] Fractal and multifractal analysis of PET/CT images of metastatic melanoma before and after treatment with ipilimumab (), In EJNMMI Research, volume 6, . [details] [pdf] [doi]
[4] DIANA-LncBase v2: indexing microRNA targets on non-coding transcripts (, , , , , , , , , and ), In Nucleic Acids Research, volume 44, . [details] [pdf] [doi]
[3] DIANA-miRGen v3.0: accurate characterization of microRNA promoters and their regulators (, , , , , , , , , and ), In Nucleic Acids Research, volume 44, . [details] [pdf] [doi]
[2] Molecular dynamics simulations and structure-based network analysis reveal structural and functional aspects of G-protein coupled receptor dimer interactions (), In Journal of Computer-Aided Molecular Design, volume 30, . [details] [pdf] [doi]
[1] A $\beta$-solenoid model of the Pmel17 repeat domain: insights to the formation of functional amyloid fibrils (), In Journal of Computer-Aided Molecular Design, volume 30, . [details] [pdf] [doi]