Brasnett Christopher, Marrink Siewert J
Groningen Biomolecular Sciences and Biotechnology Institute, University of Groningen, 9747 AG, Groningen, The Netherlands.
J Chem Inf Model. 2025 Apr 14;65(7):3137-3141. doi: 10.1021/acs.jcim.4c02277. Epub 2025 Mar 26.
As molecular modeling gains ever more prominence in understanding cellular processes, high quality visualization of models and dynamics has never been more important. Naturally, much molecular visualization software is written to enable the visualization of atomic level details in structures. While necessary, this means that visualization of increasingly popular coarse-grained (CG) models remains a challenge. Here, we present a Python package, MartiniGlass, that facilitates the visualization of systems simulated with the widely used CG Martini force field using the popular visualization package VMD. MartiniGlass rapidly processes molecular topologies and accounts for important topological features at CG resolution, such as secondary structure restraints, preparing them for easy visualization of simulated trajectories.
随着分子建模在理解细胞过程中变得越来越重要,高质量的模型可视化和动力学研究从未像现在这样重要。自然而然地,许多分子可视化软件被编写出来,以实现对结构中原子水平细节的可视化。虽然这是必要的,但这意味着对日益流行的粗粒度(CG)模型的可视化仍然是一个挑战。在这里,我们展示了一个Python包MartiniGlass,它使用流行的可视化软件包VMD,促进了用广泛使用的CG Martini力场模拟的系统的可视化。MartiniGlass能快速处理分子拓扑结构,并在CG分辨率下考虑重要的拓扑特征,如二级结构限制,为轻松可视化模拟轨迹做好准备。