1. Statistical Thermodynamics of Binding and Molecular Recognition Models

  1. Prof. Dr. Holger Gohlke
  1. Kim A. Sharp

Published Online: 20 APR 2012

DOI: 10.1002/9783527645947.ch1

Protein-Ligand Interactions, First Edition

Protein-Ligand Interactions, First Edition

How to Cite

Sharp, K. A. (2012) Statistical Thermodynamics of Binding and Molecular Recognition Models, in Protein-Ligand Interactions, First Edition (ed H. Gohlke), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527645947.ch1

Editor Information

  1. Heinrich-Heine-Universität, Inst.für Pharmaz. + Med.Chemie, Universitätsstr. 1, 40225 Düsseldorf, Germany

Author Information

  1. University of Pennsylvania, Department of Biochemistry and Biophysics, 37th and Hamilton Walk, Philadelphia, PA 19104-6059, USA

Publication History

  1. Published Online: 20 APR 2012
  2. Published Print: 18 APR 2012

Book Series:

  1. Methods and Principles in Medicinal Chemistry

Book Series Editors:

  1. Prof. Dr. Raimund Mannhold3,
  2. Prof. Dr. Hugo Kubinyi4 and
  3. Prof. Dr. Gerd Folkers5

Series Editor Information

  1. 3

    Molecular Drug Research Group, Heinrich-Heine-Universität, Universitätsstrasse 1, 40225 Düsseldorf, Germany

  2. 4

    Donnersbergstrasse 9, 67256 Weisenheim am Sand, Germany

  3. 5

    Collegium Helveticum, STW/ETH Zurich, 8092 Zurich, Switzerland

ISBN Information

Print ISBN: 9783527329663

Online ISBN: 9783527645947



  • free energy perturbation;
  • harmonic potential;
  • linear interaction energy;
  • molecular dynamics;
  • solvation free energy;
  • thermodynamic integration


This chapter contains sections titled:

  • Introductory Remarks

  • The Binding Constant and Free Energy

  • A Statistical Mechanical Treatment of Binding

  • Strategies for Calculating Binding Free Energies

  • References