Ion binding to biomolecules

Lund, MikaelLund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH (författare)

We investigated specific anion binding to basic amino acid residues as well as to a range of patchy protein models. This microscopic information was subsequently used to probe protein–protein interactions for aqueous lysozyme solutions. Using computer simulations to study both atomistic and coarse grained protein molecules, it is shown that the ion–protein interaction mechanism as well as magnitude is largely controlled by the nature of the interfacial amino acid residues. Small anions interact with charged side-chains via ionpairing while larger, poorly hydrated anions are attracted to nonpolar residues due to a number of solvent-assisted mechanisms. Taking into account ion and surface specificity in a mesoscopic model for protein–protein interactions, we investigated the association of the protein lysozyme in aqueous solutions of sodium iodide and sodium chloride. As observed experimentally, it is found that ‘salting out’ of lysozyme follows the reverse Hofmeister series for pH below the iso-electric point and the direct series for pH above.

Heyda, JanInstitute of Organic Chemistry and Biochemistry of the Academy of Sciences of the Czech Republic (författare)
Jungwirth, PavelInstitute of Organic Chemistry and Biochemistry of the Academy of Sciences of the Czech Republic (författare)
Kunz, Werner (redaktör/utgivare)
BeräkningskemiEnheten för fysikalisk och teoretisk kemi (creator_code:org_t)

Ingår i:Specific Ion Effects: WORLD SCIENTIFIC, s. 217-230978981427158597898144681769789814271578

Av författaren/redakt...: Lund, Mikael; Heyda, Jan; Jungwirth, Pavel; Kunz, Werner

Om ämnet

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.