In summary, we employ a classical atomistic molecular dynamics approach to analyze specific peptide binding to metal surfaces in comparison with thermochemical, IR, NMR, and TEM measurements. Modeling at all levels, molecular, coarse-grain, and bioinformatics, is ultimately important in identifying the most suitable peptide sequences for controlled binding and detachment. Quantum-mechanical approaches indicate approximate trends of the interaction of peptide fragments and a few solvent molecules with parts of a ...
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