Coarse-Grain Lattice Technique for Studying Protein-Ligand Binding
Público DepositedContenido Descargable
open in viewerModern 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
- Publisher
- Identifier
- E-project-042723-165123
- 106641
- Palabra Clave
- Advisor
- Year
- 2023
- Date created
- 2023-04-27
- Resource type
- Major
- Source
- E-project-042723-165123
- Rights statement
- Última modificación
- 2023-06-14
Las relaciones
- En Collection:
Elementos
Elementos
Miniatura | Título | Visibilidad | Embargo Release Date | Acciones |
---|---|---|---|---|
Coarse-Grained_Lattice_Technique.pdf | Público | Descargar |
Permanent link to this page: https://digital.wpi.edu/show/bn999b330