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325865959

铜虫 (初入文坛)

[求助] 请问有没有模拟酶分子酸碱耐受性的算法,软件,或者综述?

见过模拟蛋白质热稳定性的算法,但是有没有模拟酶分子酸碱耐受性的算法呢?都是什么原理呀?一般工业酶改造需要用到提高酸碱耐受范围,是随机突变呢还是有理性设计的方法指导?

[ Last edited by 325865959 on 2013-5-24 at 11:22 ]
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325865959

铜虫 (初入文坛)

pKD software: "The pKa values inproteins governthe pH-dependence of protein stability and enzymatic activity. A large number of mutagenesis experiments have been carried out in the last three decades to re-engineer the pH-activity and pH-stability profile of enzymes and proteins. We have developed the pKD webserver (http://polymerase.ucd.ie/pKa_Design), which predicts sets of point mutations that will change the pKa values of a set of target residues in a given direction, thus allowing for targeted re-design of the pH-dependent characteristics of proteins."
2楼2013-05-27 12:50:53
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325865959

铜虫 (初入文坛)

PROPKA software: "The PROPKA Graphical User Interface (GUI) is a new tool for studying the pH-dependent properties of proteins such as charge and tabilization energy. It facilitates a quantitative analysis of pKa values of ionizable residues together with their structural determinants by providing a direct link between the pKa data, predicted by the PROPKA calculations, and the structure via the Visual Molecular Dynamics (VMD) program."
3楼2013-05-27 12:55:56
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1054950560

金虫 (正式写手)

【答案】应助回帖

我也在做这方面的东西,也是正在找模拟蛋白质的PH的方法,使用的是CPHMD的方法,
努力就会有回报,不管是好的还是坏的
4楼2013-05-27 16:31:18
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