title: The search for a new model structure of beta-factor XIIa.
abstract: We present the search for a new model of beta-factor XIIa, a blood coagulation enzyme, with an unknown experimental 3D-structure. We decided to build not one but three different models using different homologous proteins as well as different techniques and different modelers. Additional studies, including extensive molecular dynamics simulations on the solvated state, allowed us to draw several conclusions concerning homology modelling, in general, and beta-factor XIIa, in particular.
authors.affiliation: CEQUP/Departamento de Química, Faculdade de Ciências, Universidade do Porto, Portugal.
authors.forename: E S
authors.initials: ES
authors.lastname: Henriques
authors.forename: W B
authors.initials: WB
authors.lastname: Floriano
authors.forename: N
authors.initials: N
authors.lastname: Reuter
authors.forename: A
authors.initials: A
authors.lastname: Melo
authors.forename: D
authors.initials: D
authors.lastname: Brown
authors.forename: J A
authors.initials: JA
authors.lastname: Gomes
authors.forename: B
authors.initials: B
authors.lastname: Maigret
authors.forename: M A
authors.initials: MA
authors.lastname: Nascimento
authors.forename: M J
authors.initials: MJ
authors.lastname: Ramos
mesh_terms: D000595:Amino Acid Sequence; D000818:Animals; D003198:Computer Simulation; D015956:Factor XIIa / Q000737:chemistry* / Q000235:genetics; D006801:Humans; D008958:Models, Molecular; D008969:Molecular Sequence Data; D017386:Sequence Homology, Amino Acid; D013816:Thermodynamics
chemical_list: D015956:Factor XIIa