Login / Signup

PEP-Patch: Electrostatics in Protein-Protein Recognition, Specificity, and Antibody Developability.

Valentin J HoerschingerFranz WaiblNancy D PomariciJohannes R LoefflerCharlotte M DeaneGuy GeorgesHubert KettenbergerMonica L I Fernández-QuinteroKlaus Roman Liedl
Published in: Journal of chemical information and modeling (2023)
The electrostatic properties of proteins arise from the number and distribution of polar and charged residues. Electrostatic interactions in proteins play a critical role in numerous processes such as molecular recognition, protein solubility, viscosity, and antibody developability. Thus, characterizing and quantifying electrostatic properties of a protein are prerequisites for understanding these processes. Here, we present PEP-Patch, a tool to visualize and quantify the electrostatic potential on the protein surface in terms of surface patches, denoting separated areas of the surface with a common physical property. We highlight its applicability to elucidate protease substrate specificity and antibody-antigen recognition and predict heparin column retention times of antibodies as an indicator of pharmacokinetics.
Keyphrases
  • protein protein
  • small molecule
  • molecular dynamics simulations
  • amino acid
  • physical activity
  • binding protein
  • venous thromboembolism
  • structural basis
  • liquid chromatography
  • human health
  • water soluble