Molecular dynamics simulations of peptide− surface interactions

VP Raut, MA Agashe, SJ Stuart, RA Latour - Langmuir, 2005 - ACS Publications
Proteins, which are bioactive molecules, adsorb on implants placed in the body through
complex and poorly understood mechanisms and directly influence biocompatibility …

Assessment of the transferability of a protein force field for the simulation of peptide-surface interactions

NA Vellore, JA Yancey, G Collier, RA Latour, SJ Stuart - Langmuir, 2010 - ACS Publications
In order to evaluate the transferability of existing empirical force fields for all-atom molecular
simulations of protein adsorption behavior, we have developed and applied a method to …

Correlation between desorption force measured by atomic force microscopy and adsorption free energy measured by surface plasmon resonance spectroscopy for …

Y Wei, RA Latour - Langmuir, 2010 - ACS Publications
Surface plasmon resonance (SPR) spectroscopy is a useful technique for
thermodynamically characterizing peptide− surface interactions; however, its usefulness is …

Molecular simulation of protein-surface interactions: Benefits, problems, solutions, and future directions

RA Latour - Biointerphases, 2008 - pubs.aip.org
While the importance of protein adsorption to materials surfaces is widely recognized, little is
understood at this time regarding how to design surfaces to control protein adsorption …

Force fields for simulating the interaction of surfaces with biological molecules

L Martin, MM Bilek, AS Weiss… - Interface Focus, 2016 - royalsocietypublishing.org
The interaction of biomolecules with solid interfaces is of fundamental importance to several
emerging biotechnologies such as medical implants, anti-fouling coatings and novel …

Comparison between empirical protein force fields for the simulation of the adsorption behavior of structured LK peptides on functionalized surfaces

G Collier, NA Vellore, JA Yancey, SJ Stuart… - Biointerphases, 2012 - pubs.aip.org
All-atom empirical molecular mechanics protein force fields, which have been developed to
represent the energetics of peptide folding behavior in aqueous solution, have not been …

Benchmark experimental data set and assessment of adsorption free energy for peptide− surface interactions

Y Wei, RA Latour - Langmuir, 2009 - ACS Publications
With the increasing interest in protein adsorption in fields ranging from bionanotechnology to
biomedical engineering, there is a growing need to understand protein− surface interactions …

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 …

Modeling of peptide adsorption interactions with a poly (lactic acid) surface

CP O'Brien, SJ Stuart, DA Bruce, RA Latour - Langmuir, 2008 - ACS Publications
The biocompatibility of implanted materials and devices is governed by the conformation,
orientation, and composition of the layer of proteins that adsorb to the surface of the material …

Determination of the adsorption free energy for peptide− surface interactions by SPR spectroscopy

Y Wei, RA Latour - Langmuir, 2008 - ACS Publications
To understand and predict protein adsorption behavior, we must first understand the
fundamental interactions between the functional groups presented by the amino acid …