title: Simulation of the bis-(penicillamine) enkephalin in ammonium chloride solution: a comparison with sodium chloride.
abstract: In order to quantify specific ion effects, a simulation study of bis(penicllamine) enkephalin, also known as DPDPE, has been performed in aqueous ammonium chloride solution and has been compared to a previous simulation of DPDPE in aqueous sodium chloride solution. Global thermodynamics have been calculated for a model system and the solution environment around DPDPE has been characterized. Associations of ions with DPDPE have been investigated. The observed differences between sodium chloride solution and ammonium chloride solution suggest that individual cations affect the solvation and peptide binding properties of a given anion.
authors.affiliation: Department of Chemistry, University of Houston, Houston, TX 77204-5003, USA.
authors.forename: Gail E
authors.initials: GE
authors.lastname: Marlow
authors.forename: B Montgomery
authors.initials: BM
authors.lastname: Pettitt
mesh_terms: D000643:Ammonium Chloride; D003198:Computer Simulation; D020881:Enkephalin, D-Penicillamine (2,5)- / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011487:Protein Conformation; D012965:Sodium Chloride; D012996:Solutions
chemical_list: D012996:Solutions; D000643:Ammonium Chloride; D012965:Sodium Chloride; D020881:Enkephalin, D-Penicillamine (2,5)-