dynamic-cross-correlation-matrx

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CreedxAsif / MD-Trajectory-Analysis-Bio3D

This tutorial provides a comprehensive walk around to performing molecular dynamics (MD) trajectory analysis using the Bio3D package in R.

r molecular-dynamics-simulation gromacs principal-component-analysis md-data-analysis bio3d dynamic-cross-correlation-matrx

Updated Jul 5, 2024

Menzisk / ANT-MDS-Analysis

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Conformational dynamics, dPCA, K-Means, FEL, DCCM, MMGBSA & virtual screening analysis of AMR enzyme ANT(3″)-Ia from A. baumannii and S. aureus | Python · MDAnalysis · Schrödinger · Scikit-learn · Amber

python machine-learning bioinformatics scikit-learn computational-biology molecular-dynamics-simulation principal-component-analysis virtual-screening mmgbsa kmeans-clustering-algorithm molecular-docking antimicrobial-resistance md-analysis admet computional-chemistry silhouette-analysis dynamic-cross-correlation-matrx free-energy-landscape admet-prediction

Updated Sep 10, 2026
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