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Biointerphases

Journal for Biophysical Chemistry

Fig. 13 | Biointerphases

Fig. 13

From: Comparison Between Empirical Protein Force Fields for the Simulation of the Adsorption Behavior of Structured LK Peptides on Functionalized Surfaces

Fig. 13

Secondary structure for each amino acid residue through the entire REMD simulation for the LKα14 peptide adsorbed to the COOH-SAM using a the CHARMM22 FF, b the AMBER94 FF, c the OPLS-AA FF, and Ramachandran plots of the relative free energy of different conformations obtained from the final 6 ns of REMD sampling for the LKα14 peptide adsorbed to the COOH-SAM using d the CHARMM22 FF, e the AMBER94 FF, and f the OPLS-AA FF. The Ramachandran plots represent structures from the final 6 ns of REMD sampling, with α-helix structure simply designated as helix

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