Examples
Here you can find a representation of almost all the types of calculations and analyses that you can perform with xBFreE
. Although each example focuses on specific cases, you can use xBFreE
on systems that combine a number of different components (i.e. metalloprotein-ligand complex, Protein-DNA-ligand, etc.). In addition, several types of calculations (e.g. GB, Alanine scanning and Per-residue decomposition; PB, Interaction Entropy, and Per-wise decomposition) can be also performed in the same run for a specific system.
Systems¶
This is a representation of the systems that can be processed and analyzed with xBFreE
. Our program has a robust method to process input structures. Even if your system is not represented here, still have a go, you won't be disappointed! 😀
Analysis¶
This section focuses on the analysis that can be performed with xBFreE
. Although each example focuses on specific cases, you can use xBFreE
to perform several types of calculations (e.g. GB, Alanine scanning and Per-residue decomposition; PB, Interaction Entropy, and Per-residue decomposition) in the same run for a specific system.
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Binding free energy calculations