Computational Design of Membrane Proteins

Guardians of the Cell: State-of-the-Art of Membrane Proteins from a Computational Point-of-View.- Integrating Membrane Transporter Proteins into Droplet Interface Bilayers.- Membrane Protein Engineering with Rosetta.- Engineering of Biological Pathways: Complex Formation and Signal Transduction.p Homology Modeling of Class a G-protein-coupled Receptors in the Age of the Structure Boom.- Interface Prediction for GPCR Oligomerization between Transmembrane Helices.- Memdock: An α-Helical Membrane Protein Docking Algorithm.- Identification and Characterization of specific Protein-Lipid Interactions using       Molecular Simulation.- Molecular Dynamics Simulation of Lipid-modified Signaling Proteins.- In silico Prediction of the Binding, Folding, Insertion, and Overall Stability of Membrane-Active Peptides.- pKa Calculations in Membrane Proteins from Molecular Dynamics Simulations.- Poor person’s pH Simulation of Membrane Proteins.- Preparing and Analyzing Polarizable Molecular Dynamics Simulations with the Classical Drude Oscillator Model.- In silico Prediction of Permeability Coefficients.- Identification of Pan Assay INterference compoundS (PAINS) using an MD-Based Protocol.- Transmembrane Anion Transport Mediated by Halogen Bonds: using Off-Center Charges.