Journal
FUTURE MEDICINAL CHEMISTRY
Volume 9, Issue 5, Pages 507-523Publisher
FUTURE SCI LTD
DOI: 10.4155/fmc-2016-0224
Keywords
kinetic ligand-protein binding parameters; ligand-protein recognition; molecular dynamics; molecular modeling; thermodynamic ligand-protein binding parameters
Categories
Ask authors/readers for more resources
Kinetic and thermodynamic ligand-protein binding parameters are gaining growing importance as key information to consider in drug discovery. The determination of the molecular structures, using particularly x-ray and NMR techniques, is crucial for understanding how a ligand recognizes its target in the final binding complex. However, for a better understanding of the recognition processes, experimental studies of ligand-protein interactions are needed. Even though several techniques can be used to investigate both thermodynamic and kinetic profiles for a ligand-protein complex, these procedures are very often laborious, time consuming and expensive. In the last 10 years, computational approaches have enormous potential in providing insights into each of the above effects and in parsing their contributions to the changes in both kinetic and thermodynamic binding parameters. The main purpose of this review is to summarize the state of the art of computational strategies for estimating the kinetic and thermodynamic parameters of a ligand-protein binding.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available