寻找β-因子XIIa的新模型结构。

The search for a new model structure of beta-factor XIIa.

作者信息

Henriques E S, Floriano W B, Reuter N, Melo A, Brown D, Gomes J A, Maigret B, Nascimento M A, Ramos M J

机构信息

CEQUP/Departamento de Química, Faculdade de Ciências, Universidade do Porto, Portugal.

出版信息

J Comput Aided Mol Des. 2001 Apr;15(4):309-22. doi: 10.1023/a:1011128521816.

DOI:10.1023/a:1011128521816

PMID:11349814

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.

摘要

我们展示了对凝血酶β-因子XIIa新模型的探索，该酶具有未知的实验性三维结构。我们决定使用不同的同源蛋白以及不同的技术和建模人员构建三种不同的模型，而不是一种。包括对溶剂化状态进行广泛分子动力学模拟在内的进一步研究，使我们能够得出关于同源建模，特别是关于β-因子XIIa的几个结论。