Molecular dynamics and free-energy calculations applied to affinity maturation in antibody 48G7.

  title={Molecular dynamics and free-energy calculations applied to affinity maturation in antibody 48G7.},
  author={Lillian T. Chong and Yong Duan and Lei Wang and Irina Massova and Peter A. Kollman},
  journal={Proceedings of the National Academy of Sciences of the United States of America},
  volume={96 25},
We investigated the relative free energies of hapten binding to the germ line and mature forms of the 48G7 antibody Fab fragments by applying a continuum model to structures sampled from molecular dynamics simulations in explicit solvent. Reasonable absolute and very good relative free energies were obtained. As a result of nine somatic mutations that do not contact the hapten, the affinity-matured antibody binds the hapten >10(4) tighter than the germ line antibody. Energetic analysis reveals… CONTINUE READING
48 Citations
19 References
Similar Papers


Publications citing this paper.
Showing 1-10 of 48 extracted citations


Publications referenced by this paper.
Showing 1-10 of 19 references

Prot. Struct. Funct. Genet

  • W Wang, J Wang, P A Kollman
  • Prot. Struct. Funct. Genet
  • 1999

J. Biomol. Struct. Dyn

  • T E Cheatham, J Srinivasan, D A Case, P A Kollman
  • J. Biomol. Struct. Dyn
  • 1998

J. Chem. Phys

  • E Kangas, B Tidor
  • J. Chem. Phys
  • 1998

J. Comput. Aided Mol. Des

  • T Hansson, J Marelius, J Aqvist
  • J. Comput. Aided Mol. Des
  • 1998


  • F E Romesberg, B Spiller, P G Schultz, R C Stevens
  • Science
  • 1998

J. Comput. Chem

  • R E Bruccoleri, J Novotny, M E Davis
  • J. Comput. Chem
  • 1997

Biophys. Chem

  • K A Sharp
  • Biophys. Chem
  • 1996


  • M F Sanner, A J Olson, J C Spehner
  • Biopolymers
  • 1996

J. Am. Chem. Soc

  • W D Cornell, P Cieplak, +7 authors P A Kollman
  • J. Am. Chem. Soc
  • 1995

J. Mol. Biol

  • V K Misra, J L Hecht, K A Sharp, R A Friedman, B Honig
  • J. Mol. Biol
  • 1994

Similar Papers

Loading similar papers…