PCALipids Tool

Details: Last Updated: Wednesday, 02 June 2021 13:54

Principal components analysis is a standard approach to study conformational changes in biological molecules, in particular when the free energy lanscape has only one global minima. PCAlipids is a Python-based software that performs complete quantitative analysis of conformations and dynamics of lipids or other small molecules. The information about the approach can be found in the following papers:

Principal Component Analysis of Lipid Molecule Conformational Changes in Molecular Dynamics Simulations, Buslaev et al., JCTC 2016
Effects of Coarse Graining and Saturation of Hydrocarbon Chains on Structure and Dynamics of Simulated Lipid Molecules, Buslaev & Gushchin, Sci. Rep. 2017

PCALipids can be downloaded here: https://github.com/membrane-systems/PCAlipids

A brief tutorial: https://github.com/membrane-systems/PCAlipids/blob/master/tutorial/tutorial.md

For questions please contact Khalid Mustafin (This email address is being protected from spambots. You need JavaScript enabled to view it.), Pavel Buslaev (This email address is being protected from spambots. You need JavaScript enabled to view it.) or Ivan Gushchin (This email address is being protected from spambots. You need JavaScript enabled to view it.).

General Purpose Coarse-Grained Force Field

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PCALipids Tool