Molekulové simulace vlivu intenzivního subTHz elektrického pole na proteiny

• Thesis title in Czech: Molekulové simulace vlivu intenzivního subTHz elektrického pole na proteiny
• Thesis title in English: Molecular simulations of the effect of intense subTHz electric field on proteins
• Key words: molekulové simulace|proteiny|elektrické pole
• English key words: molecular simulations|proteins|electric field
• Academic year of topic announcement: 2021/2022
• Thesis type: diploma thesis
• Thesis language: čeština
• Department: Department of Chemical Physics and Optics (32-KCHFO)
• Supervisor: doc. Ing. Pavel Soldán, Dr.
• Author: hidden - assigned and confirmed by the Study Dept.
• Date of registration: 19.10.2021
• Date of assignment: 31.10.2021
• Confirmed by Study dept. on: 12.01.2024
• Advisors: Ing. Michal Cifra, Ph.D.

Guidelines

1. Briefly review current works on electric field effects on proteins with a focus on all atom molecular dynamics simulations and oscillating (1 – 1000 GHz) electric field
2. Implement and test electric field in the classical molecular dynamics simulations software
3. Analyze effects of electric field on the structure and dynamics of a benchmark protein and on selected cytoskeletal protein
4. Explore field strength and frequency dependence of the electric field effects on proteins

References

1. Shaik, Sason, and Thijs Stuyver. Effects of Electric Fields on Structure and Reactivity. Royal Society of Chemistry, 2021. https://doi.org/10.1039/9781839163043.
2. English, Niall J., and Conor J. Waldron. “Perspectives on External Electric Fields in Molecular Simulation: Progress, Prospects and Challenges.” Phys. Chem. Chem. Phys. 17, no. 19 (2015): 12407–40. https://doi.org/10.1039/C5CP00629E.
3. Hekstra, Doeke R., K. Ian White, Michael A. Socolich, Robert W. Henning, Vukica Šrajer, and Rama Ranganathan. “Electric-Field-Stimulated Protein Mechanics.” Nature 540, no. 7633 (December 7, 2016): 400–405. https://doi.org/10.1038/nature20571