Relative BAT: An Automated Tool for Relative Binding Free Energy Calculations by the Separated Topologies Approach

Relative BAT: An Automated Tool for Relative Binding Free Energy Calculations by the Separated Topologies Approach

Absolute (ABFE) and relative (RBFE) binding free energy calculations with all-atom molecular dynamics (MD) can significantly reduce costs in the early stages of drug discovery. We introduce a new implementation of the Binding Affinity Tool (BAT.py) software, which adds RBFE calculations using separa...

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Bibliografske podrobnosti
Glavni avtor: Germano Heinzelmann (177901) (author)
Drugi avtorji: David J. Huggins (243837) (author), Michael K. Gilson (673405) (author)
Izdano: 2025
Teme:
Biophysics
Medicine
Cancer
Space Science
Biological Sciences not elsewhere classified
Chemical Sciences not elsewhere classified
Information Systems not elsewhere classified
significantly reduce costs
problematic conformational changes
openmm simulation engines
occluded binding sites
atom molecular dynamics
associated computational cost
binding affinity tool
bat software using
automated tool
new implementation
experimental results
early stages
drug discovery
benchmark system
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