Year: 2024
Type: preprint
Abstract: 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.
Source: arXiv (Cornell University)
Authors: Donati, Luca, Chewle, Surahit, Pierre, Dominik St., Natarajan, Vijay, Weber, Marcus
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
Award: G7858415532
OpenAlex ID: W4405956600