Molecular Kinetics via Topology
收藏NIAID Data Ecosystem2026-05-02 收录
下载链接：
https://zenodo.org/record/14229802
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资源简介：
MoKiTo (Molecular Kinetics via Topology) is a Python-based toolkit designed for analyzing and extracting topological insights from Molecular Dynamics (MD) simulations.It enables researchers to study conformational transitions and kinetic pathways in molecular systems by generating Molecular Kinetics Maps (MKMs).
This package contains contains the complete dataset (software code, input data and output data) of the examples described in the article ``Topological analysis reveals multiple pathways in molecular dynamics'' by Luca Donati, Surahit Chewle, Dominik St. Pierre, Vijay Natarajan and Marcus Weber.
The software code is also available on GITHUB.
创建时间：
2025-01-05
