Research

Modeling of adsorption of proteins to solid surfaces.

Introduction

The adsorption of proteins onto solid surfaces is important in areas as diverse as medicine or nanotechnology. For example, adsorption of proteins to surfaces is thought to be related to the cause of diseases like Alzheimer’s and diabetes. Also, protein adsorption is involved in the rejection of medical implants (protein adsorption is the first thing that happens when a foreign object is placed inside the human body) and could in principle be used to sterilize surfaces. In nanotechnology, the use of proteins which stick to particular surfaces but not to others can be used to create nano-scale particles and other structures using more environmentally friendly methods.

Although protein adsorption has received significant attention recently and the field is progressing rapidly, it is not yet sufficiently understood. We propose to investigate the adsorption of proteins on solid-liquid interfaces using computational tools.

Current Research

Our aim is to understand how the nature and sequence of aminoacids, peptide length, surface roughness and arrangement of atoms influence the behavior of proteins at surfaces, that is, protein orientation, conformation and dynamics. Our models will include atomistic scale detail (through molecular dynamics) but will also account for the spatial and temporal multiscale nature of this phenomenon (through coarse-grained models). Currently we are focusing on the adsorption to inorganic surfaces by genetically engineered polypeptides for inorganics (GEPI’s): GEPI’s are artificial peptides designed to adhere specifically and preferentially to particular inorganic surfaces. They have enormous potential to be used in a biomimetic approach to build nano-scale structures: by taking advantage of specific protein-protein and protein-surface interactions, one may drive the self-assembly of nanoparticles into structures like wires or sheets. Understanding the molecular basis for the specificity in the adsorption process will contribute to the emergence of physics-based approaches to create new peptide sequences appropriate to particular surfaces and the tailoring of surface morphology to maximize selectivity.

Previous Research

Previously, I worked on mesoscopic finite-element modeling of mesoporous materials under mid-infrared laser radiation. More specifically, I investigated the response of human dental enamel to mid-infrared lasers, a procedure that may have significant impact in minimally invasive dentistry.

Publications

Verde A. V.; Ramos M. M. D.; Stoneham A. M. "The role of mesoscopic modelling in understanding the response of dental enamel to mid-infrared radiation" Physics in Medicine and Biology 2007, 52, 2703-2717.

Verde A. V.; Ramos M. M. D. "The influence of pulse duration on the stress levels in ablation of ceramics: A finite element study" Applied Surface Science 2006, 252 (13), 4511-4515.

Verde A. V.; Ramos M. M. D. "Modelling the influence of pore size on the response of materials to infrared lasers - An application to human enamel" Applied Surface Science 2005, 248 (1-4), 446-449.

Verde A. V.; Ramos M. M. D. "Boundary conditions for 3D dynamic models of ablation of ceramics by pulsed mid-infrared lasers" Applied Surface Science 2005, 247 (1-4), 354-361.