SUPR
Orientation of protein in solution. A Molecular Dynamics study
Dnr:

NAISS 2024/23-82

Type:

NAISS Small Storage

Principal Investigator:

Emiliano De Santis

Affiliation:

Uppsala universitet

Start Date:

2024-02-29

End Date:

2025-03-01

Primary Classification:

10402: Physical Chemistry

Webpage:

Allocation

Abstract

High field strengths can in principle align macromolecules that carry a dipole moment. We have seen this in vacuum and now we will investigate it also for solvated proteins. Structural biology applications are only meaningful if a native-like structure is maintained also in the presence of strong electric fields however, and to date the effect of high field strengths on macromolecular structure is largely unknown. Using molecular dynamics simulations we want to compare the stability of four proteins under the influence of a static electric field in solution to the aligning force of the interaction with the field. We want to understand if alignment occurs at lower field strengths than those required for unfolding and denaturation of the protein.