9. Implicit Solvent Models and Electrostatics in Molecular Recognition

  1. Prof. Dr. Holger Gohlke
  1. Tyler Luchko and
  2. David A. Case

Published Online: 20 APR 2012

DOI: 10.1002/9783527645947.ch9

Protein-Ligand Interactions, First Edition

Protein-Ligand Interactions, First Edition

How to Cite

Luchko, T. and Case, D. A. (2012) Implicit Solvent Models and Electrostatics in Molecular Recognition, in Protein-Ligand Interactions, First Edition (ed H. Gohlke), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527645947.ch9

Editor Information

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

Author Information

  1. Rutgers University, Department of Chemistry and Chemical Biology and BioMaPS Institute, 610 Taylor Road, Piscataway, NJ 08854-8087, 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

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Keywords:

  • Coulomb field approximation;
  • electrostatics;
  • implicit solvent model;
  • molecular recognition;
  • protein–ligand interactions;
  • solvation free energy

Summary

This chapter contains sections titled:

  • Introduction

  • Poisson–Boltzmann Methods

  • The Generalized Born Model

  • Reference Interaction Site Model of Molecular Solvation

  • Applications

  • Acknowledgments

  • References