Metadynminer和metadynminer3d的Metademics仿真结果分析
Analysis of the Results of Metadynamics Simulations by metadynminer and metadynminer3d
摘要：
分子模拟求解分子系统的运动方程，通过添加时间坐标使分子的3D形状变为四维。这些方法在药物发现中具有很大的潜力，因为它们可以真实地模拟药物靶向的蛋白质分子的结构以及潜在药物与其分子靶标结合的过程。然而，生物分子模拟的常规应用受到这种方法的非常高的计算成本的阻碍。已经开发了几种方法来解决这个问题。其中之一，元自适应，不赞成已经访问过的模拟系统的状态，从而迫使系统探索新的和新的状态。在这里，我们提出了包metadynminer和metadynminer3d分析和可视化的结果从metadminics，特别是那些产生的流行的metadminics包Plumed。
英文摘要：
The molecular simulations solve the equation of motion of molecular systems, making 3D shapes of molecules four-dimensional by adding the time coordinate. These methods have a great potential in drug discovery because they can realistically model the structures of protein molecules targeted by drugs as well as the process of binding of a potential drug to its molecular target. However, routine application of biomolecular simulations is hampered by the very high computational costs of this method. Several methods have been developed to address this problem. One of them, metadynamics, disfavors states of the simulated system that have been already visited and thus forces the system to explore new and new states. Here we present the package metadynminer and metadynminer3d to analyze and visualize results from metadynamics, in particular those produced by a popular metadynamics package Plumed.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
