Computer simulation of protein adsorption to a material surface in aqueous solution: biomaterials modeling of a ternary system

AN Cormack, RJ Lewis… - The Journal of Physical …, 2004 - ACS Publications
Biomaterals are often in contact with the body or body fluids, so interfacial phenomena,
especially protein adsorption, control essential parameters, such as biocompatability and …

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 …

The role of chemistry and pH of solid surfaces for specific adsorption of biomolecules in solution—accurate computational models and experiment

H Heinz - Journal of Physics: Condensed Matter, 2014 - iopscience.iop.org
Adsorption of biomolecules and polymers to inorganic nanostructures plays a major role in
the design of novel materials and therapeutics. The behavior of flexible molecules on solid …

A theoretical analysis of the thermodynamic contributions for the adsorption of individual protein residues on functionalized surfaces

RA Latour Jr, LL Hench - Biomaterials, 2002 - Elsevier
Although the denaturing of adsorbed proteins on biomaterials surfaces is believed to lead to
adverse tissue reactions to implanted materials, very little is currently known of the actual …

Molecular modeling of biomaterial surfaces

RA Latour Jr - Current Opinion in Solid State and Materials Science, 1999 - Elsevier
Molecular modeling has become widely recognized and accepted as an extremely valuable
research tool for understanding and predicting molecular behavior. Recently reported …

Adsorption of proteins at solid-liquid interfaces

W Norde - Cells and Materials, 1995 - digitalcommons.usu.edu
This paper concisely reviews the general principles underlying protein adsorption from
aqueous solution onto a solid surface. The discussion includes the various stages of the …

Molecular dynamics simulation of protein adsorption at fluid interfaces: a comparison of all-atom and coarse-grained models

SR Euston - Biomacromolecules, 2010 - ACS Publications
The adsorption of LTP at the decane− water interface was modeled using all-atom and
coarse-grained (CG) molecular dynamics simulations. The CG model (300 ns simulation …

Formation of dielectric layers and charge regulation in protein adsorption at biomimetic interfaces

RA Hartvig, M van de Weert, J Østergaard… - Langmuir, 2012 - ACS Publications
Protein charge is an important parameter in the understanding of protein interactions and
function. Proteins are subject to dynamic charge regulation, that is, the influence of the local …

Fundamental principles of the thermodynamics and kinetics of protein adsorption to material surfaces

RA Latour - Colloids and surfaces B: biointerfaces, 2020 - Elsevier
Protein adsorption is important for essentially any process that involves the contact of a
protein-containing solution and a material surface, with the resulting formation of the …

Protein adsorption on biomaterial and nanomaterial surfaces: a molecular modeling approach to study non-covalent interactions

G Raffaini, F Ganazzoli - Journal of Applied Biomaterials and …, 2010 - journals.sagepub.com
Atomistic computer simulations of protein adsorption on the heterogeneous surface of
biomaterials and nanomaterials are reviewed. First, we present a very brief introduction to …