Molecular Dynamics Simulations of Ancestral and Modern β-Lactamases

The data package contains topology and coordinate files, the neutralized system in a water box, the first and last frames of three independent 100ns molecular dynamics simulations per system, structures of representative conformational clusters, cluster summary files, and TSA parameter files.

本数据集包包含拓扑文件与坐标文件、水盒中的中和体系、每个体系对应的三次独立100纳秒分子动力学模拟的首末两帧、代表性构象簇的结构、构象簇总结文件以及TSA参数文件。