Ligand binding: evaluating the contribution of the water molecules network using the Fragment Molecular Orbital method

Iva Lukac, Paul G. Wyatt (Lead / Corresponding author), Ian H. Gilbert, Fabio Zuccotto (Lead / Corresponding author)

Research output: Contribution to journalArticlepeer-review

Abstract

Water molecules play a crucial role in protein–ligand binding, and many tools exist that aim to predict the position and relative energies of these important, but challenging participants of biomolecular recognition. The available tools are, in general, capable of predicting the location of water molecules. However, predicting the effects of their displacement is still very challenging. In this work, a linear-scaling quantum mechanics-based approach was used to assess water network energetics and the changes in network stability upon ligand structural modifications. This approach offers a valuable way to improve understanding of SAR data and help guide compound design.

Original languageEnglish
Number of pages12
JournalJournal of Computer-Aided Molecular Design
Early online date30 Aug 2021
DOIs
Publication statusE-pub ahead of print - 30 Aug 2021

Keywords

  • Fragment molecular orbital
  • Ligand binding
  • Ligand optimisation
  • Quantum mechanics
  • Water network

Fingerprint

Dive into the research topics of 'Ligand binding: evaluating the contribution of the water molecules network using the Fragment Molecular Orbital method'. Together they form a unique fingerprint.

Cite this