ESR01
WP2. Modeling engineered ion channels and their modulation: an agonist and/or antagonist study.
Recruiting institution: Zymvol Biomodeling S.L.
Location: Barcelona, Spain
Supervisors: Laura Masgrau (Zymvol), Joan Torras (UPC)
Project description:
Objectives:
Proteins and small molecules preparation. Structure-function characterization using available experimental data.
High-throughput screening of potential agonist, antagonist and inhibitor molecules.
In silico protein engineering.
Expected results:
Determine molecular parameters that correlated with properties to be improved.
Best small molecules selected to be tested experimentally.
Set of at least 100 TRP, MscL/MscS, ASIC proteins to be tested experimentally.
Secondments:
University of Teramo (Italy). FRET measurements of membrane binding affinity.
Polytechnic University of Catalonia (Spain). QM/MM-MD study of some agonist/antagonist in ion channels.
PhD awarding entity: Polytechnic University of Catalonia (UPC)
Qualifications: MSc in bioinformatics, computational chemistry, or similar.
Skills: Scripting, molecular dynamics, docking.
Experience: None.
Other benefits: Health insurance.
Expected start day: July 1st, 2021