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 interaction of proteins with solid surfaces

JJ Gray - Current opinion in structural biology, 2004 - Elsevier
The interaction of proteins with solid surfaces is a fundamental phenomenon with
implications for nanotechnology, biomaterials and biotechnological processes. Kinetic and …

Molecular simulation studies of protein interactions with zwitterionic phosphorylcholine self-assembled monolayers in the presence of water

Y He, J Hower, S Chen, MT Bernards, Y Chang… - Langmuir, 2008 - ACS Publications
Molecular simulations were performed to study the interactions between a protein
(lysozyme, LYZ) and phosphorylcholine-terminated self-assembled monolayers (PC-SAMs) …

Molecular simulation of protein adsorption and desorption on hydroxyapatite surfaces

JW Shen, T Wu, Q Wang, HH Pan - Biomaterials, 2008 - Elsevier
Protein adsorption and desorption on material surfaces play a key role in the
biocompatibility of medical implants, biomineralization and protein separation. In this report …

Nanoparticle opsonization: Forces involved and protection by long chain polymers

TU Wani, SN Raza, NA Khan - Polymer Bulletin, 2020 - Springer
The interactions between nanoparticles and opsonins have been studied thoroughly
through various models in order to elucidate the basic underlying forces of such interactions …

[HTML][HTML] Understanding adsorption-desorption dynamics of BMP-2 on hydroxyapatite (001) surface

X Dong, Q Wang, T Wu, H Pan - Biophysical journal, 2007 - cell.com
The interaction between protein molecules and the hydroxyapatite (HAP) crystal is an
important research topic in many fields. However, the nature of their noncovalent bonding is …

Kinetics of protein unfolding at interfaces

YF Yano - Journal of Physics: Condensed Matter, 2012 - iopscience.iop.org
The conformation of protein molecules is determined by a balance of various forces,
including van der Waals attraction, electrostatic interaction, hydrogen bonding, and …

Biomolecular diffusional association

RR Gabdoulline, RC Wade - Current opinion in structural biology, 2002 - Elsevier
The primary method for the computational study of biomolecular diffusional association is
Brownian dynamics. Recent work has seen advances in the efficiency of computing …

Characterization of two molluscan crystal‐modulating biomineralization proteins and identification of putative mineral binding domains

M Michenfelder, G Fu, C Lawrence… - Biopolymers …, 2003 - Wiley Online Library
Ethylenediamine‐tetraacetic acid extracted water‐soluble matrix proteins in molluscan
shells secreted from the mantle epithelia are believed to control crystal nucleation …

Lysozyme adsorption on polyethylene surfaces: why are long simulations needed?

T Wei, MA Carignano, I Szleifer - Langmuir, 2011 - ACS Publications
The adsorption of lysozyme onto a polyethylene (PE) surface in an aqueous environment
was investigated via molecular dynamics (MD) simulation. The adsorption can be divided …