This repository contains Python scripts to analyze MD & PELE simulations, to preprocess & process the system (pdb files), and many more.

Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system.

Mechanical engineers utilize simulation software to create and scrutinize designs before they are manufactured. This specific software allows them to replicate the product’s performance under an ...

Protein interactions were explored and analyzed using the String system (PPI). GO and KEGG pathway analysis of the intersected targets was performed using Bioconductor software. The molecular docking ...

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However, scientists in Australia – with the help of the exascale-class “Frontier” supercomputer at Oak Ridge National Laboratory – spent four years creating software that can run a quantum molecular ...

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To understand the candy cane’s brittle behavior, I performed a simple three-point bend test on a sample. The sample broke ...

AMD's Fluid Motion Frames 2 provides smoother gameplay on my ASUS ROG Ally with the correct settings and tweaks.

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Classic MD simulations sample phase space with an efficiency that ... or 50 ns (time window duration = 100 ps) of total SuMD or mwSuMD simulation time. GD and CAR conceived and supervised the project; ...