The search for a new model structure of beta-Factor XIIa

Authors
Henriques, ES Floriano, WB Reuter, N Melo, A Brown, D Gomes, JANF Maigret, B Nascimento, MAC Ramos, MJ
Citation
Es. Henriques et al., The search for a new model structure of beta-Factor XIIa, J COMPUT A, 15(4), 2001, pp. 309-322
Citations number
31
Categorie Soggetti
Chemistry & Analysis
Journal title
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
ISSN journal
0920654X → ACNP
Volume
15
Issue
4
Year of publication
2001
Pages
309 - 322
Database
ISI
SICI code
0920-654X(200104)15:4<309:TSFANM>2.0.ZU;2-D
Abstract
We present the search for a new model of beta -factor XIIa, a blood coagula tion 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 modellers. Additional studies, i ncluding extensive molecular dynamics simulations on the solvated state, al lowed us to draw several conclusions concerning homology modelling, in gene ral, and beta -factor XIIa, in particular.