Knapp B, Schreiner W
Unit for Medical Statistics and Informatics - Section for Biomedical Computer Simulation and Bioinformatics Medical University of Vienna. Email:
Bioinform Biol Insights. 2009 Sep 23;3:103-7.
In the past years an increasing number of graphical user interfaces for Molecular Dynamics (MD) were presented and concomitantly, more and more Molecular Dynamics studies were published. With the easier application of MD software packages the field runs the risk however, of being pervaded with unreliable results. Therefore, possible benefits and caveats have to be carefully balanced. Here we outline in which respects a broader access of MD via graphical user interfaces may help to increase the usability of Molecular Dynamics simulations while maintaining their quality.
在过去几年里，出现了越来越多用于分子动力学（MD）的图形用户界面，与此同时，也发表了越来越多的分子动力学研究。随着MD软件包应用起来更加简便，然而该领域却面临充斥着不可靠结果的风险。因此，必须仔细权衡可能带来的益处和注意事项。在此，我们概述了通过图形用户界面更广泛地使用MD在哪些方面可能有助于提高分子动力学模拟的可用性，同时保持其质量。
