Computational approaches to shed light on molecular mechanisms in biological processes.
Computational approaches to shed light on molecular mechanisms in biological processes.
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揭示生物过程中分子机制的计算方法。
DOI：
10.1007/s00214-006-0203-4
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发表时间：
2007
影响因子：
1.7
通讯作者：
Zampella,Giuseppe
中科院分区：
文献类型：
--
作者：
Moro,Giorgio;Bonati,Laura;Bruschi,Maurizio;Cosentino,Ugo;DeGioia,Luca;Fantucci,PierCarlo;Pandini,Alessandro;Papaleo,Elena;Pitea,Demetrio;Saracino,GloriaAA;Zampella,Giuseppe
米兰比可卡大学计算化学小组采用基于分子动力学模拟、量子力学方法和 3D 定量构效关系的计算方法来研究分子水平的生物过程。该论文报道了芳基烃受体和同源PAS蛋白机制、朊病毒蛋白肽的性质、氢化酶和过氧化物酶的反应途径以及四环素的除纤颤活性所采用的方法和获得的结果。
Computational approaches based on Molecular Dynamics simulations, Quantum Mechanical methods and 3D Quantitative Structure-Activity Relationships were employed by computational chemistry groups at the University of Milano-Bicocca to study biological processes at the molecular level. The paper reports the methodologies adopted and the results obtained on Aryl hydrocarbon Receptor and homologous PAS proteins mechanisms, the properties of prion protein peptides, the reaction pathway of hydrogenase and peroxidase enzymes and the defibrillogenic activity of tetracyclines.