Simulation of peptide–surface recognition

R Di Felice, S Corni - The Journal of Physical Chemistry Letters, 2011 - ACS Publications
The interaction between proteins and the surfaces of inorganic materials is of paramount
importance in natural systems. In recent years, the scope of polypeptide–surface interactions …

Influence of solvent in controlling peptide–surface interactions

DA Cannon, N Ashkenasy, T Tuttle - The Journal of Physical …, 2015 - ACS Publications
Protein binding to surfaces is an important phenomenon in biology and in modern
technological applications. Extensive experimental and theoretical research has been …

Protein–surface interactions: challenging experiments and computations

O Cohavi, S Corni, F De Rienzo… - Journal of Molecular …, 2010 - Wiley Online Library
Protein–surface interactions are fundamental in natural processes, and have great potential
for applications ranging from nanotechnology to medicine. A recent workshop highlighted …

Experimental characterization and simulation of amino acid and peptide interactions with inorganic materials

S Schwaminger, SA Blank‐Shim… - Engineering in Life …, 2018 - Wiley Online Library
Inspired by nature, many applications and new materials benefit from the interplay of
inorganic materials and biomolecules. A fundamental understanding of complex organic …

Pathways to structure–property relationships of peptide–materials interfaces: Challenges in predicting molecular structures

TR Walsh - Accounts of Chemical Research, 2017 - ACS Publications
Conspectus An in-depth appreciation of how to manipulate the molecular-level recognition
between peptides and aqueous materials interfaces, including nanoparticles, will advance …

Modeling and simulation of protein–surface interactions: achievements and challenges

M Ozboyaci, DB Kokh, S Corni… - Quarterly reviews of …, 2016 - cambridge.org
Understanding protein–inorganic surface interactions is central to the rational design of new
tools in biomaterial sciences, nanobiotechnology and nanomedicine. Although a significant …

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 …

ProMetCS: An atomistic force field for modeling protein− metal surface interactions in a continuum aqueous solvent

DB Kokh, S Corni, PJ Winn, M Hoefling… - Journal of Chemical …, 2010 - ACS Publications
In order to study protein− inorganic surface association processes, we have developed a
physics-based energy model, the ProMetCS model, which describes protein− surface …

Organic–inorganic interface simulation for new material discoveries

SK Ramakrishnan, J Zhu… - Wiley Interdisciplinary …, 2017 - Wiley Online Library
Organic–inorganic interactions are of high importance in several biological processes and in
modern nanobiotechnological applications. Despite its significance in interface sciences, the …

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 …