Like-Charge Guanidinium Pairing from Molecular Dynamics and Ab Initio Calculations

摘要: Pairing of guanidinium moieties in water is explored by molecular dynamics simulations short arginine-rich peptides and ab initio calculations a pair ions clusters increasing size. Molecular show that, an aqueous environment, the diarginine like-charged ion pairing sterically hindered, whereas Arg-Ala-Arg tripeptide, this significant. This result supported survey protein structure databases, where it found that stacked arginine pairs dipeptide fragments exist solely as being imposed structure. In contrast, when two arginines are separated single amino acid, their groups can freely approach each other they frequently form pairs. results also calculations, which stabilization sufficiently large clusters.