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首页> 外文期刊>Quantum Matter >QSAR Monte Carlo Calculation of XRCC1-BRCT2 Domain: A Nano Study of Genomic and Polymorphism
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QSAR Monte Carlo Calculation of XRCC1-BRCT2 Domain: A Nano Study of Genomic and Polymorphism

机译：XRCC1-BRCT2域的QSAR蒙特卡罗计算：基因组和多态性的纳米研究

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In the living cell, DNA is a significant subject to many chemical alterations. If the genetic information encoded in the DNA is to remain uncorrupted, any chemical changes must be corrected. A failure to repair DNA produces a mutation. Any changes in temperature or dielectric constant of environment can alter the folding of protein structure and its stability too. DNA repair is one of the most important process that maintains genomic integrity and cell survival, which means a collection of processes by which a cell identifies and corrects damage to the DNA molecules. XRCC1 is one of proteins that involves in this process. XRCC1 encompasses two BRCT domains (BRCT1 and BRCT2). One of the normal substitutions in XRCC1 BRCC2 domain is Arg560Trp. Molecular mechanic, Monte Carlo (MC), and Amber 99 force field was used for investigation biophysical chemistry properties for any type of XRCC1 BRCC2 domain (wild type or mutant) in different temperatures in vacuum and water. QSAR of XRCC1 BRCC2 domain revealed that polymorphism (Arg560Trp) caused instability. Therefore, mutant type (Trp560) of this protein cannot interact with Lig3 as well as wild type (Arg560) and then DNA repair is defected. Furthermore with applying of thermodynamic equations, the best temperature for normal activity of XRCC1 BRCC2 domain has extracted in the confine of body natural temperature as (310 K).
机译：在活细胞中，DNA是发生许多化学变化的重要对象。如果要保证DNA中编码的遗传信息不被破坏，则必须纠正任何化学变化。修复DNA失败会产生突变。温度或环境介电常数的任何变化也会改变蛋白质结构的折叠及其稳定性。 DNA修复是维持基因组完整性和细胞存活的最重要过程之一，这意味着细胞可以识别并纠正对DNA分子的损伤的过程的集合。 XRCC1是参与此过程的蛋白质之一。 XRCC1包含两个BRCT域（BRCT1和BRCT2）。 XRCC1 BRCC2域中的正常取代之一是Arg560Trp。分子力学，蒙特卡洛（MC）和Amber 99力场用于研究在真空和水中不同温度下任何类型的XRCC1 BRCC2域（野生型或突变体）的生物物理化学性质。 XRCC1 BRCC2域的QSAR显示多态性（Arg560Trp）导致不稳定。因此，该蛋白的突变型（Trp560）不能与Lig3以及野生型（Arg560）相互作用，从而使DNA修复受损。此外，通过应用热力学方程，在人体自然温度范围内（310 K）提取了XRCC1 BRCC2结构域正常活动的最佳温度。

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