Interaction of amino acids with the Au (111) surface: adsorption free energies from molecular dynamics simulations

M Hoefling, F Iori, S Corni, KE Gottschalk - Langmuir, 2010 - ACS Publications
Interactions of proteins with inorganic surfaces are of high importance in biological events
and in modern biotechnological applications. Therefore, peptides have been engineered to …

The conformations of amino acids on a gold (111) surface

M Hoefling, F Iori, S Corni, KE Gottschalk - ChemPhysChem, 2010 - Wiley Online Library
The interactions of amino acids with inorganic surfaces are of interest for biologists and
biotechnologists alike. However, the structural determinants of peptide–surface interactions …

Interaction of β-sheet folds with a gold surface

M Hoefling, S Monti, S Corni, KE Gottschalk - PloS one, 2011 - journals.plos.org
The adsorption of proteins on inorganic surfaces is of fundamental biological importance.
Further, biomedical and nanotechnological applications increasingly use interfaces between …

First-principles-based force field for the interaction of proteins with Au (100)(5× 1): an extension of GolP-CHARMM

LB Wright, PM Rodger, TR Walsh… - The Journal of Physical …, 2013 - ACS Publications
Noncovalent recognition between peptides and inorganic materials is an established
phenomenon. Key to exploiting these interactions in a wide range of materials self-assembly …

Hydroxyl-rich β-sheet adhesion to the gold surface in water by first-principle simulations

A Calzolari, G Cicero, C Cavazzoni… - Journal of the …, 2010 - ACS Publications
Proteins able to recognize inorganic surfaces are of paramount importance for living
organisms. Mimicking nature, surface-recognizing proteins and peptides have also been …

GolP-CHARMM: First-principles based force fields for the interaction of proteins with Au (111) and Au (100)

LB Wright, PM Rodger, S Corni… - Journal of chemical …, 2013 - ACS Publications
Computational simulation of peptide adsorption at the aqueous gold interface is key to
advancing the development of many applications based on gold nanoparticles, ranging from …

Toward understanding amino acid adsorption at metallic interfaces: a density functional theory study

G Hong, H Heinz, RR Naik, BL Farmer… - ACS applied materials …, 2009 - ACS Publications
In examining adsorption of a few selected single amino acids on Au and Pd cluster models
by density functional theory calculations, we have shown that specific side-chain binding …

Peptide interactions with metal and oxide surfaces

A Vallee, V Humblot, CM Pradier - Accounts of Chemical …, 2010 - ACS Publications
Increasing interest in bio-interfaces for medical, diagnostic, or biotechnology applications
has highlighted the critical scientific challenge behind both the understanding and control of …

Investigating the specificity of peptide adsorption on gold using molecular dynamics simulations

AV Verde, JM Acres, JK Maranas - Biomacromolecules, 2009 - ACS Publications
We report all-atom molecular dynamics simulations following adsorption of gold-binding and
non-gold-binding peptides on gold surfaces modeled with dispersive interactions. We …

Unraveling the interaction between histidine side chain and the Au (111) surface: a DFT study

F Iori, S Corni, R Di Felice - The Journal of Physical Chemistry C, 2008 - ACS Publications
The interaction between proteins and the surfaces of inorganic materials is of great
importance in natural systems and a long studied topic. What is yet to be fully understood is …