Improving Samplingof Binding Free Energy Differencesbetween Covalently Bound Ligands in Alternate Binding Pockets UsingMT-REXEE
Journal Article
Overview
publication date
- August 11, 2026
has subject area
- 3-Oxoacyl-(Acyl-Carrier-Protein) Synthase
- Binding Sites
- Biochemical Phenomena - Molecular Dynamics Simulation
- Biochemical Phenomena - Protein Binding
- Computer Simulation - Molecular Dynamics Simulation
- Escherichia coli Proteins
- Gammaproteobacteria - Escherichia coli
- Gram-Negative Facultatively Anaerobic Rods - Escherichia coli
- Ligands
- Metabolism - Protein Binding
- Models, Molecular - Molecular Dynamics Simulation
- Thermodynamics
Date in CU Experts
- August 6, 2026 4:52 AM
Full Author List
- Friedman AJ; Fox JM; Shirts MR
author count
- 3
citation count
- 0
published in
Other Profiles
International Standard Serial Number (ISSN)
- 1549-9618
Electronic International Standard Serial Number (EISSN)
- 1549-9626
Digital Object Identifier (DOI)
Additional Document Info
start page
- 7788
end page
- 7800
volume
- 22
issue
- 15