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Biointerphases

Journal for Biophysical Chemistry

Fig. 2 | Biointerphases

Fig. 2

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

Fig. 2

Diagrams of one of the simulated systems, the pair of LKβ7 peptides adsorbed to the CH3-SAM surface. Both images were generated from single trajectory frames of the production-phase REMD simulations using a the CHARMM22 FF and b the OPLS-AA FF. Freely diffusing Na+ (yellow) and Cl− (cyan) ions are also present in the solution above each SAM surface. In these images, the differences in the conformations and orientations of the 2 LKβ7 peptides highlight some of the differences between the FFs used for these simulations

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