Facet selectivity in gold binding peptides: exploiting interfacial water structure† †Electronic supplementary information (ESI) available: Text, figures and tables (including a detailed description of the computational methods and analysis; a description of the three metadynamics re-weighting schemes; a full description of analyses associated with the composition of polycrystalline gold surfaces, and structural analyses of the peptide; results of secondary structural, structure clustering and residue binding analyses obtained using the ‘Time Period’ and ‘Bonomi’ re-weighting methods; and, a discussion of the convergence of the metadynamics simulations); a collation of in vacuo GolP-CHARMM binding energies of amino acid analogues adsorbed on the three facets; side-chain/surface distances in the peptide adsorbed state for four residues across the three facets; typical configurations of the peptide adsorbed on the three facets superimposed against the 3-D water density. See DOI: 10.1039/c5sc00399g Click here for additional data file.
نویسندگان
چکیده
Dept. of Chemistry, University of Warwick, Institute for Frontier Materials, Deakin U E-mail: [email protected] Centre for Scientic Computing, Universit E-mail: [email protected] Centro S3 CNR Istituto Nanoscienze, Moden † Electronic supplementary information (including a detailed description of the c description of the three metadynamics re of analyses associated with the compos and structural analyses of the peptide; re clustering and residue binding analyses ‘Bonomi’ re-weighting methods; and, a metadynamics simulations); a collation energies of amino acid analogues side-chain/surface distances in the pep across the three facets; typical congura three facets superimposed against 10.1039/c5sc00399g Cite this: Chem. Sci., 2015, 6, 5204
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