Protein orientation in time-dependent electric fields: orientation before destruction

Protein orientation in time-dependent electric fields : orientation before destruction

Proteins often have nonzero electric dipole moments, making them interact with external electric fields and offering a means for controlling their orientation. One application that is known to benefit from orientation control is single-particle imaging with x-ray free-electron lasers, in which diffraction is recorded from proteins in the gas phase to determine their structures. To this point, theoretical investigations into this phenomenon have assumed that the field experienced by the proteins is constant or a perfect step function, whereas any real-world pulse will be smooth. Here, we explore the possibility of orienting gas-phase proteins using time-dependent electric fields. We performed ab initio simulations to estimate the field strength required to break protein bonds, with 45 V/nm as a breaking point value. We then simulated ubiquitin in time-dependent electric fields using classical molecular dynamics. The minimal field strength required for orientation within 10 ns was on the order of 0.5 V/nm. Although high fields can be destructive for the structure, the structures in our simulations were preserved until orientation was achieved regardless of field strength, a principle we denote "orientation before destruction."

Mandl, ThomasUppsala universitet,Kemisk och biomolekylär fysik,ty of Applied Sciences Technikum Wien, Wien, Austria(Swepub:uu)thoma294 (författare)
Agelii, HaraldUppsala universitet,Institutionen för fysik och astronomi(Swepub:uu)harag898 (författare)
Grånäs, Oscar,1979-Uppsala universitet,Materialteori(Swepub:uu)oscgr787 (författare)
Marklund, Erik,Teknologie doktor,1979-Uppsala universitet,Biokemi,Molekylär biofysik,Science for Life Laboratory, SciLifeLab,Erik Marklund(Swepub:uu)ermar499 (författare)
Caleman, CarlUppsala universitet,Kemisk och biomolekylär fysik,Molekylär biofysik,Center for Free-Electron Laser Science, DESY,Hamburg, Germany(Swepub:uu)cajca839 (författare)
De Santis, EmilianoUppsala universitet,Kemisk och biomolekylär fysik,Biokemi,Erik Marklund(Swepub:uu)emide490 (författare)
Uppsala universitetMaterialteori (creator_code:org_t)

Av författaren/redakt...: Sinelnikova, Ann ...; Mandl, Thomas; Agelii, Harald; Grånäs, Oscar, 1 ...; Marklund, Erik, ...; Caleman, Carl; visa fler...; De Santis, Emili ...; visa färre...

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