title: Design of Hydrated Porphyrin-Phospholipid Bilayers with Enhanced Magnetic Resonance Contrast.
abstract: Computer simulations are used to design more hydrated bilayers, formed from amine-modified porphyrin-phospholipids (PoPs). Experiments confirm that the new constructs give rise to bilayers with greater water content. When chelated with manganese, amine-modified PoPs provide improved contrast for magnetic resonance and are safely used for imaging in vivo.
authors.affiliation: Department of Biomedical Engineering, University at Buffalo, State University of New York, Buffalo, NY, 14260, USA.
authors.forename: Shuai
authors.initials: S
authors.lastname: Shao
authors.affiliation: Department of Chemistry and Waterloo Institute for Nanotechnology, University of Waterloo, 200 University Avenue West, Waterloo, Ontario, N2L3G1, Canada.
authors.forename: Trang Nhu
authors.initials: TN
authors.lastname: Do
authors.affiliation: Department of Biochemistry and Biomedical Sciences and M. G. DeGroote Institute for Infectious Diseases Research, McMaster University, Hamilton, Ontario, L8S4L8, Canada.
authors.forename: Aida
authors.initials: A
authors.lastname: Razi
authors.affiliation: Department of Biomedical Engineering, University at Buffalo, State University of New York, Buffalo, NY, 14260, USA.
authors.forename: Upendra
authors.initials: U
authors.lastname: Chitgupi
authors.affiliation: Department of Biomedical Engineering, University at Buffalo, State University of New York, Buffalo, NY, 14260, USA.
authors.forename: Jumin
authors.initials: J
authors.lastname: Geng
authors.affiliation: Department of Physics and Astronomy, McMaster University, Hamilton, Ontario, L8S4M1, Canada.
authors.forename: Richard J
authors.initials: RJ
authors.lastname: Alsop
authors.affiliation: Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA.
authors.forename: Boris G
authors.initials: BG
authors.lastname: Dzikovski
authors.affiliation: Department of Physics and Astronomy, McMaster University, Hamilton, Ontario, L8S4M1, Canada.
authors.forename: Maikel C
authors.initials: MC
authors.lastname: Rheinstädter
authors.affiliation: Department of Biochemistry and Biomedical Sciences and M. G. DeGroote Institute for Infectious Diseases Research, McMaster University, Hamilton, Ontario, L8S4L8, Canada.
authors.forename: Joaquin
authors.initials: J
authors.lastname: Ortega
authors.affiliation: Department of Chemistry and Waterloo Institute for Nanotechnology, University of Waterloo, 200 University Avenue West, Waterloo, Ontario, N2L3G1, Canada.|Department of Mathematics and Computer Science & Institute for Complex Molecular Systems, Eindhoven University of Technology, Eindhoven, The Netherlands, 5600MB.
authors.forename: Mikko
authors.initials: M
authors.lastname: Karttunen
authors.affiliation: Department of Cell Stress Biology, Roswell Park Cancer Institute Buffalo, NY, 14263, USA.
authors.forename: Joseph A
authors.initials: JA
authors.lastname: Spernyak
authors.affiliation: Department of Biomedical Engineering, University at Buffalo, State University of New York, Buffalo, NY, 14260, USA.
authors.forename: Jonathan F
authors.initials: JF
authors.lastname: Lovell
mesh_terms: D003287:Contrast Media / Q000737:chemistry*; D008051:Lipid Bilayers / Q000737:chemistry*; D008081:Liposomes / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D056004:Molecular Dynamics Simulation; D010743:Phospholipids / Q000737:chemistry*; D011166:Porphyrins / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D003287:Contrast Media; D008051:Lipid Bilayers; D008081:Liposomes; D010743:Phospholipids; D011166:Porphyrins; D014867:Water
keywords: MD simulations; bilayers; contrast agents; porphyrin-phospholipid; water permeation