Stretching vibrational frequencies and pK_a differences in H-bond networks of protein environments.

ABSTRACT: The experimentally measured stretching vibrational frequencies of O-D [ν_O-D(donor)] and C=O [ν_C=O(donor)] H-bond donor groups can provide valuable information about the H-bonds in proteins. Here, using a quantum mechanical/molecular mechanical approach, the relationship between these vibrational frequencies and the difference in pK_a values between H-bond donor and acceptor groups [ΔpK_a(donor … acceptor)] in bacteriorhodopsin and photoactive yellow protein environments was investigated. The results show that ν_O-D(donor) is correlated with ΔpK_a(donor … acceptor), regardless of the specific protein environment. ν_C=O(donor) is also correlated with ΔpK_a(donor … acceptor), although the correlation is weak bec

SUBMITTER: Tsujimura M 

PROVIDER: S-EPMC10722396 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature