Receptor thermodynamics of ligand–receptor or ligand–enzyme association

Aman Chandra Kaushik, Ajay Kumar, Shiv Bharadwaj, Ravi Chaudhary, Shakti Sahi

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review


Experimental techniques that directly assess the thermodynamics of ligand–receptor or ligand–enzyme association, such as isothermal titration calorimetry, have been improved in recent years and can provide thermodynamic details of the binding process. Parallel to the continuous increase in computational power, several classes of computational methods have been developed that can be used to get a more detail insight into the mode and affinity of compounds (drug) to their target (off). Such methods are affiliated with a qualitative and/or quantitative assessment of binding free energies, and differently trade off speed versus physical accuracy. With the current wealth of available three-dimensional structures of proteins and their complexes with ligands, structure-based drug design studies can be used to identify the key ligand interactions and free energy calculations, and can quantify the thermodynamics of binding between ligand and the target of interest.

Original languageEnglish
Title of host publicationSpringerBriefs in Computer Science
Number of pages6
StatePublished - 1 Jan 2018
Externally publishedYes

Publication series

NameSpringerBriefs in Computer Science
ISSN (Print)2191-5768
ISSN (Electronic)2191-5776


  • Enzyme association
  • Ligand–receptor
  • Ligand–receptor binding
  • Thermodynamics

ASJC Scopus subject areas

  • Computer Science (all)


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