Molecular Modeling and Computational Study of Tyrosine-Derived Polyarylates

机译：酪氨酸衍生的多芳基化合物的分子建模和计算研究

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To our knowledge this is the first time a Molecular Dynamics-based conformational study was carried out for a library consisting of 45 structurally related polymeric biomaterials. The computational protocol described above allowed us to build and minimize 3D molecular structures of polyarylates, carry out MD simulations, and obtain low energy conformations. These results provided us with the necessary input for the computational prediction of fibrinogen adsorption for the entire library of polyarylates. We anticipate that the use of descriptors obtained from the relaxed 3D polymer structures will improve the accuracy of the predictions of our model of protein adsorption on polymer surfaces.

机译：据我们所知，这是首次对由45种与结构相关的高分子生物材料组成的文库进行基于分子动力学的构象研究。上面描述的计算协议使我们能够建立和最小化聚芳酯的3D分子结构，进行MD模拟，并获得低能构象。这些结果为我们提供了对整个聚芳酯库纤维蛋白原吸附的计算预测的必要输入。我们预计，使用从松弛的3D聚合物结构中获得的描述符将提高我们对蛋白质在聚合物表面吸附的模型的预测准确性。

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《Society for Biomaterials Transaction Annual Meeting vol.29 pt.2》|2006年|458|共1页
会议地点 Pittsburgh,PA(US)
作者
Loreto M. Valenzuela; Anna Gubskaya; Joachim Kohn; Doyle Knight;
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New Jersey Center for Biomaterials Rutgers The State University of New Jersey New Brunswick NJ 08854-8087;

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1. DIELECTRIC INVESTIGATIONS ON SECONDARY RELAXATION OF POLYARYLATES - COMPARISON OF LOW MOLECULAR MODELS AND POLYMERIC COMPOUNDS [J] . Schartel B., Wendorff JH. Polymer: The International Journal for the Science and Technology of Polymers . 1995,第5期

机译：多元芳酸酯二次松弛的介电研究-低分子模型与高分子化合物的比较。
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4. Molecular Modeling and Computational Study of Tyrosine-Derived Polyarylates [C] . Loreto M. Valenzuela, Anna Gubskaya, Joachim Kohn, Society for Biomaterials Transaction of the 31st Annual Meeting vol.XXIX pt.2 . 2006

机译：酪氨酸衍生的多芳基化合物的分子建模和计算研究
5. An evaluation of the drug delivery applications of the tyrosine-derived polyarylates: The development of pulsatile release systems for a model water-soluble peptide. [D] . Schachter, Deborah M. 2000

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7. The Bioinformatics Bookshelf: Teach Yourself Computational Biology? Bioinformatics: The Machine Learning Approach By Pierre Baldi and Soren Brunak Cambridge, MA: MIT Press (1998). 351 pp. $40.00; Bioinformatics: A Practical Guide to the Analysis of Genes and Proteins Edited by Andreas D. Baxevanis and B. F. Francis Ouellette New York: Wiley-lnterscience (1998). 370 pp. $59.95; Guide to Human Genome Computing, Second Edition Edited by Martin J. Bishop San Diego, CA: Academic Press (1998). 306 pp. $69.95; Biological Sequence Analysis: Probabilistic Models of Proteins and Nucleic Acids By Richard Durbin, Sean Eddy, Anders Krogh, and Graeme Mitchison Cambridge: Cambridge University Press (1998). 356 pp. $34.95; Algorithms on Strings, Trees, and Sequences: Computer Science and Computational Biology By Dan Gusfield Cambridge: Cambridge University Press (1997). 534 pp. $59.95; Introduction to Computational Molecular Biology By Joao Setubal and Joao Meidanis Boston: PWS Publishing (1997). 296 pp. $61.95 [O] . Pickeral Oxana K, Boguski Mark S 1999

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Molecular Modeling and Computational Study of Tyrosine-Derived Polyarylates

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