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 -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.