HydraMap v.2: Prediction of Hydration Sites and Desolvation Energy with Refined Statistical Potentials

The complex network of water molecules within the binding pocket of a target protein undergoes alterations upon ligand binding, presenting a significant challenge for conventional molecular modeling methods to accurately characterize and compute the associated energy changes. We have previously deve...

Full description

Saved in:

Bibliographic Details
Main Author:	Yan Li (23143) (author)
Other Authors:	Zhe Zhang (81603) (author), Renxiao Wang (460970) (author)
Published:	2023
Subjects:	Biophysics Biochemistry Molecular Biology Pharmacology Biotechnology Cancer Computational Biology Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified water molecules within six target proteins molecular dynamics simulations guiding lead optimization based drug discovery desolvation energies calculated associated energy changes refined statistical potentials employs statistical potentials compute desolvation energy predict hydration sites desolvation energy statistical potentials hydration sites energy change hydration site unstable ones solvated structures significant challenge reasonable balance previously developed new feature model .</ ligand binding improved version hydramap v hydramap (< empirical method effective solution complex network binding process binding pocket accurately characterize 60 </ 1 inhibitors
Tags:	Add Tag No Tags, Be the first to tag this record!

HydraMap v.2: Prediction of Hydration Sites and Desolvation Energy with Refined Statistical Potentials

Similar Items