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

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Abstract

We present the search for a new model of β-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 modellers. Additional studies, including extensive molecular dynamics simulations on the solvated state, allowed us to draw several conclusions concerning homology modelling, in general, and β-factor XIIa, in particular.

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Authors and Affiliations

  1. CEQUP/Departamento de Química, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, 687, 4169-007, Porto, Portugal

    Elsa S. Henriques, André Melo, José A.N.F. Gomes & Maria João Ramos

  2. Centro de Ciencias Exatas, Departamento de Fisica, Universidade Federal do Espirito Santo, Av. Fernando Ferrari s/n, Goiabeiras, Vitoria, ES 29060-900, Brazil

    Welly B. Floriano

  3. Laboratoire de Chimie Theorique UMR CNRS 7565, Université de Nancy I, Domaine Scientifique Victor Grignard, B.P. 239, 54506, Vandoeuvre les Nancy Cedex, France

    Nathalie Reuter & Bernard Maigret

  4. LMOPS, Bât. IUT, Université de Savoie, Campus Scientifique, Savoie Technolac, 73376, Le Bourget du Lac, France

    David Brown

  5. Instituto de Quimica, Departamento de Fisico-Quimica, Cidade Universitaria, CT Bloco A sala 412, Rio de Janeiro RJ, 21949-900, Brazil

    Marco A.C. Nascimento

Authors
  1. Elsa S. Henriques
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  2. Welly B. Floriano
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  3. Nathalie Reuter
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  4. André Melo
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  5. David Brown
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  6. José A.N.F. Gomes
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  7. Bernard Maigret
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  8. Marco A.C. Nascimento
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  9. Maria João Ramos
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Henriques, E.S., Floriano, W.B., Reuter, N. et al. The search for a new model structure of β-Factor XIIa. J Comput Aided Mol Des 15, 309–322 (2001). https://doi.org/10.1023/A:1011128521816

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