title: Simulations of the bis-penicillamine enkephalin in sodium chloride solution: a parameter study.
abstract: A simulation study of DPDPE in sodium chloride solution has been performed and compared with previous simulations using a different interaction potential for the ions. Both global thermodynamics as well as a characterization of association to DPDPE have been calculated. We show that the parameters used for the ions have a profound effect on the association to the peptide in 1M NaCl. The observed differences suggest that individual associations in these and previous simulations are sensitive to parameters.
authors.affiliation: Department of Chemistry, University of Houston, Houston, TX 77204-5641, USA.
authors.forename: G E
authors.initials: GE
authors.lastname: Marlow
authors.forename: B M
authors.initials: BM
authors.lastname: Pettitt
mesh_terms: D003198:Computer Simulation; D020881:Enkephalin, D-Penicillamine (2,5)- / Q000737:chemistry*; D007477:Ions; D008958:Models, Molecular; D011487:Protein Conformation; D012965:Sodium Chloride; D012996:Solutions; D013816:Thermodynamics; D014867:Water
chemical_list: D007477:Ions; D012996:Solutions; D014867:Water; D012965:Sodium Chloride; D020881:Enkephalin, D-Penicillamine (2,5)-