Arieh Warshel

From Wikipedia, the free encyclopedia

Arieh Warshel is a professor of Chemistry and Biochemistry at the University of Southern California.

Known for his work on Computational biochemistry and biophysics, he is the originator of modern force field approaches where the use of Cartesian coordinates allowed the treatment of energy structure an vibrations of any molecule or molecular crystal as well as the refinement of force field by the so-called consistent force field (CFF) [1] [2]. The CFF code written with Michael Levitt has been the basis for basically all current biological molecular modeling programs (e.g., CHARMM, AMBER, GROMOS, DISCOVERY etc.).

Warshel and his coworkers have introduced the key approaches and concepts in modeling biological functions. These include the development of the simplified folding model [3], the introduction of MD simulations of Biological processes [4][5], and the introduction of the first description of the catalytic effect in an entire enzyme-substrate complex solvated by Langevin dipoles [6]. This constituted the foundation of the combined quantum mechanical/molecular mechanics (QM/MM) method and of consistent modeling of enzymatic reactions [6]. He clarified the relationship between reactions in solution and enzymes and established the catalytic role of preorganized active sites [7] and introduced the empirical valence bond (EVB) for simulation dynamics and free energies of enzymatic reactions [8][9].

Warshel introduced microscopically based thermodynamic cycles to studies of biological processes [10] and was the first to introduce free energy perturbations (FEP) in studies of proteins [11] [12], and thus, opened the way for microscopic free energy studies of protein functions.

Warshel introduced microscopic calculations of electrostatic energies in proteins [6] [13] and demonstrated the overriding importance of electrostatic interactions in protein functions and paved the way for quantitative studies of electrostatic energies in macromolecules [14].

[edit] References

  1. ^ Lifson S, Warshel A. (1968). "A Consistent Force Field for Calculation on Conformations, Vibrational Spectra and Enthalpies of Cycloalkanes and n-Alkane Molecules". J. Phys. Chem. 49: 5116. doi:10.1063/1.1670007. 
  2. ^ Warshel A, Lifson S. (1970). "Consistent Force Field Calculations. II. Crystal Structure, Sublimation Energies, Molecular and Lattice Vibrations, Molecular Conformations and Enthalpies of Alkanes". J. Chem. Phys. 53: 582. doi:10.1063/1.1674031. 
  3. ^ Levitt M, Warshel A. (1975). "Computer Simulations of Protein Folding". Nature 253: 694. doi:10.1038/253694a0. 
  4. ^ Warshel A. (1976). "Bicycle-pedal Model for the First Step in the Vision Process". Nature 260: 679. doi:10.1038/260679a0. 
  5. ^ Warshel A. (2002). "Molecular Dynamics Simulations of Biological Reactions". Acc. Chem. Res. 35: 385–395. doi:10.1021/ar010033z. 
  6. ^ a b c Warshel A, Levitt M (1976). "Theoretical Studies of Enzymatic Reactions: Dielectric Electrostatic and Steric Stabilization of the Carbonium Ion in the Reaction of Lysozyme". J. Mol. Biol. 103: 227. doi:10.1016/0022-2836(76)90311-9. 
  7. ^ Warshel A (1978). "Energetics of Enzyme Catalysis". Proc. Natl. Acad. Sci. USA 75: 5250. doi:10.1073/pnas.75.11.5250. 
  8. ^ Warshel A, Weiss R M. (1980). "An Empirical Valence Bond Approach for Comparing Reactions in Solutions and in Enzymes". J. Am. Chem. Soc. 102: 6218. doi:10.1021/ja00540a008. 
  9. ^ Warshel A (1984). "Dynamics of Enzymatic Reactions". Proc. Natl. Acad. Sci.USA 81: 444. doi:10.1073/pnas.81.2.444. 
  10. ^ Warshel A (1981). "Calculations of Enzymic Reactions: Calculations of pKa, Proton Transfer Reactions, and General Acid Catalysis Reactions in Enzymes". Biochemistry 20: 3167. doi:10.1021/bi00514a028. 
  11. ^ Warshel A (1984). "Simulating the Energetics and Dynamics of Enzymatic Reactions". Pontificiae Academiae Scientiarum Scripta Varia 55: 60. 
  12. ^ Warshel A, Sussman F, King G. (1986). "Free Energy of Charges in Solvated Proteins: Microscopic Calculations Using a Reversible Charging Process". Biochemistry 25: 8368. doi:10.1021/bi00374a006. 
  13. ^ Warshel A, Russell S T. (1984). "Calculations of Electrostatic Interactions in Biological Systems and in Solutions". Quart. Rev. Biophys. 17: 283. 
  14. ^ Warshel A, Sharma P K, Kato M, Parson W W. (2006). "Modeling Electrostatic Effects in Proteins". Biochim. Biophys. Acta 1764: 1647–1676. 

[edit] External links

 This biography of an American academic is a stub. You can help Wikipedia by expanding it.