基于丙氨酸扫描与相互作用熵方法的PARP1与配体的结合自由能计算

Translated title of the contribution: Calculation of PARP1-ligand binding free energy using alanine scanning and interaction entropy method

Youzi Zhang, Xiao Liu, Yifan Zhou, John Z.H. Zhang

Research output: Contribution to journalArticlepeer-review

Abstract

Poly(ADP-ribose) polymerase 1 (PARP1) is a novel target of cancer medication for its important role in DNA repair. In this article, we use interaction entropy (IE) approach combined with the MM/GBSA method to compute residue-specific protein-ligand binding free energies for ten ligands and these residue-specific binding free energies are combined to produce total protein-ligand binding free energy. Our calculated binding free energies are in much better agreement with the corresponding experimental data than those using standard MM/GBSA approach.

Translated title of the contributionCalculation of PARP1-ligand binding free energy using alanine scanning and interaction entropy method
Original languageChinese (Traditional)
Pages (from-to)204-209
Number of pages6
JournalScientia Sinica Chimica
Volume48
Issue number2
DOIs
StatePublished - 2018

Keywords

  • Binding free energies
  • Inhibitor
  • Interaction entropy
  • MD simulation
  • MM/GBSA
  • PARP1

ASJC Scopus subject areas

  • Chemistry(all)
  • Biochemistry
  • Chemical Engineering(all)
  • Materials Chemistry

Fingerprint

Dive into the research topics of 'Calculation of PARP1-ligand binding free energy using alanine scanning and interaction entropy method'. Together they form a unique fingerprint.

Cite this