Projektbeschreibung
Atomistische Modellierung zur Untersuchung von SARS-CoV-2-Virusinteraktionen mit Materialoberflächen
Das im Rahmen der Marie-Skłodowska-Curie-Maßnahmen finanzierte Projekt MAT4COVID wird einen atomistischen Modellierungsansatz verfolgen, um die Interaktion des umhüllten SARS-CoV-2-Virus mit Materialoberflächen zu untersuchen. Diese Interaktion ist an der indirekten Krankheitsübertragung durch viruskontaminierte Oberflächen beteiligt und angesichts der anhaltenden weltweiten COVID-19-Pandemie von enormer Relevanz. Die Studie wird atomistische Simulationen umfassen, die auf der detaillierten molekularen Struktur des Virus basieren. Ziel ist es, mithilfe von Werkzeugen der Computerchemie die Interaktion zwischen den molekularen Elementen der SARS-CoV-2-Virushülle und Materialoberflächen vorherzusagen. Die Projektergebnisse werden dazu beitragen, die Einflussfaktoren der Haftung von SARS-CoV-2 sowie mögliche Materialien mit viruzider Wirkung zu identifizieren.
Ziel
This project proposes an atomistic modelling approach to the fundamental question of the interaction of enveloped viruses (in particular the SARS-CoV-2 virus responsible for the Covid-19 disease), with surfaces of materials. These interactions play a key role in indirect disease transmission through surfaces of materials contaminated with virus. This is particularly relevant in the case of the ongoing Covid-19 global pandemic; being the control of the disease transmission a priority everywhere. SARS-CoV-2 virus transmission mediated by contaminated surfaces has been identified in particular outbreaks, and the cleaning and disinfection of surfaces is known to be a major issue. Development of more efficient disinfestation strategies to break the transmission chain or the development of virucidal materials will be possible with a fundamental knowledge of the interaction of the virus with materials. The methodology to be employed will be atomistic simulations, based on the pre-existent deep understanding of the molecular structure of the virus. It should be noted that there is a substantial activity worldwide on atomistic simulations of the interactions between the virus components and possible antiviral drugs. However, the fundamental question of the interaction of the virus with materials remains largely unstudied. The main vision of this research project is to use state-of-the-art computational chemistry tools (MD simulation and QM/MM), to predict the interaction between the molecular elements of the SARS-CoV-2 virus envelope and surfaces of materials. We will consider various materials of interest and different thermodynamic conditions. The results of the present project not only will pave the way to identify the factors that influence the adhesion of SARS-CoV-2 virus to surfaces and to investigate the possible virucidal action of materials but also, will shed the lights to study the interaction of the other enveloped viruses like Influenza virus with materials.
Wissenschaftliches Gebiet
- natural sciencesbiological sciencesmicrobiologyvirology
- medical and health scienceshealth sciencespublic healthepidemiologypandemics
- medical and health scienceshealth sciencesinfectious diseasesRNA virusesinfluenza
- medical and health scienceshealth sciencesinfectious diseasesRNA virusescoronaviruses
- medical and health sciencesbasic medicinepharmacology and pharmacypharmaceutical drugsantivirals
Schlüsselbegriffe
Programm/Programme
Thema/Themen
Aufforderung zur Vorschlagseinreichung
Andere Projekte für diesen Aufruf anzeigenFinanzierungsplan
MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)Koordinator
28006 Madrid
Spanien