Student Work

Coarse-Grain Lattice Technique for Studying Protein-Ligand Binding

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Modern drug development relies on understanding the interaction of proteins and ligands. In many protein-ligand systems, the affinity of a protein for a ligand is quantified in the systems free binding energy, ΔG. This project describes the development of an automated workflow for the coarse-grained lattice method for predicting free binding energies in protein-ligand systems previously developed and tested on Zn(II)-protein systems. The workflow was developed and tested with the original Zn(II)-protein system to ensure accuracy. It was subsequently used to extend this method to Cu(I)-protein systems. The new workflow improves the efficiency of extending this method to different metal-protein systems.

  • This report represents the work of one or more WPI undergraduate students submitted to the faculty as evidence of completion of a degree requirement. WPI routinely publishes these reports on its website without editorial or peer review.
Creator
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Identifier
  • E-project-042723-165123
  • 106641
Mot-clé
Advisor
Year
  • 2023
Date created
  • 2023-04-27
Resource type
Major
Source
  • E-project-042723-165123
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Dernière modification
  • 2023-06-14

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Permanent link to this page: https://digital.wpi.edu/show/bn999b330