print small

Participating Countries:

Algeria

Argentina

Australia

Austria

Belgium

Bosnia and Herzegovina

Bulgaria

Croatia

Czech Republic

Denmark

Finland

France

FYR of Macedonia

Germany

Greece

Iceland

Ireland

Israel

Italy

Lithuania

Morocco

Netherlands

New Zealand

Poland

Portugal

Romania

Russian Federation

Serbia

Slovenia

Spain

Sweden

Switzerland

Turkey

Ukraine

United Kingdom

United States

Member area provided by LTFE
COST is supported by the EU Framework Programme Horizon 2020
This website is supported by COST

Allergen structural modifications under PEF by molecular dynamics simulations

STSM by Paola Maresca, Early-Stage Researcher

Period of mission: from 04/06/2014 to 13/06/2014

Home institution: ProdAl Scarl-University of Salerno, Fisciano (SA), Italy

Host institution: CNRS UHP 7565, Université de Lorraine, Vandoeuvre-lès-Nancy, France

In the last years novel technologies, such as PEF (Pulsed Electrical Field), have been studied in order to induce protein modifications without affecting the food quality. Among the food proteins, the allergens represent a very interesting target. The challenge is to design innovative processes able to selectively modify the allergen epitopes (linear or conformational) and spatial conformation and at the same time to preserve the whole quality of the foodstuffs. The STSM aimed to verify the applicability of electro-technologies to induce significant modification of the fold of a food specific allergen. Bovine serum albumin (BSA), a water soluble globular protein, made of two chains of 583 amino acids, organized in alpha-helixes (67% of the whole structure) and joined by 17 S-S groups and one thiol group, was investigated using molecular dynamics (MD) simulations. VMD (Visual Molecular Dynamics) was used to visualize the configuration developed during the simulation steps and the trajectories derived from the simulation at given environmental conditions (temperature ramp, pH shift, Electric field strength). GROMACS was, instead, used to build-up the simulation domain, to perform molecular dynamics simulation and post-simulation analyses. After a preliminary equilibration of the system, specific perturbations were applied: i/ Thermal denaturation at 330 K; ii/ Static Electric field at 0.1 and 1 V/nm; iii/ Effect of the Electric field direction on the protein denaturation. The preliminary results achieved during the STSM were useful to plan the further simulations and to define the conditions to be tested in order to define the unfolding conditions under Electric Fields.


Project Office

Working groups

Steering Committee

Founding members

DC Rapporteurs

Related sites: