Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Electrostatic effects in macromolecules: fundamental concepts and practical modeling

A Warshel1, A Papazyan

  • 1Department of Chemistry, University of Southern California, Los Angeles 90089, USA. warshel@invitro.usc.edu

Current Opinion in Structural Biology
|June 19, 1998
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Microscopic simulation of quantum dynamics and nuclear tunneling in bacterial reaction centers.

Photosynthesis research·2014
Same author

On catalytic preorganization in oxyanion holes: highlighting the problems with the gas-phase modeling of oxyanion holes and illustrating the need for complete enzyme models.

The Journal of organic chemistry·2010
Same author

Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues.

FEBS letters·2010
Same author

A computational study of the hydrolysis of dGTP analogues with halomethylene-modified leaving groups in solution: implications for the mechanism of DNA polymerases.

Biochemistry·2009
Same author

[Results of treatment of a distal deep bite according to the cephalometric analysis].

Georgian medical news·2008
Same author

Structure/function correlations of proteins using MM, QM/MM, and related approaches: methods, concepts, pitfalls, and current progress.

Advances in protein chemistry·2003

Electrostatic calculations for macromolecules are rapidly advancing. This review highlights their importance in determining pKas, redox potentials, and binding energies, emphasizing accurate dielectric constant use.

Area of Science:

  • Biophysics
  • Computational Chemistry
  • Molecular Modeling

Background:

  • Electrostatic interactions are fundamental to macromolecular structure and function.
  • Recent years show exponential growth in electrostatic energy calculations for biomolecules.
  • Understanding these effects is crucial for fields like drug design and protein engineering.

Purpose of the Study:

  • To review the current state of electrostatic energy calculations in macromolecules.
  • To highlight the application of these calculations in determining pKas, redox potentials, and binding energies.
  • To clarify the definition and appropriate use of dielectric constants in continuum models for proteins.

Main Methods:

  • Review of recent literature on electrostatic calculations in macromolecules.

Related Experiment Videos

  • Analysis of computational approaches for pKa, redox potential, and binding energy calculations.
  • Discussion of continuum electrostatics models and their limitations.

    • Main Results:

    • Electrostatic calculations are increasingly vital for understanding macromolecular behavior.
    • Accurate calculation of pKas, redox potentials, and binding energies is achievable with advanced methods.
    • The dielectric constant of proteins is definition-dependent, and low values are inappropriate for current continuum models.

    Conclusions:

    • Electrostatic effects play a critical role in macromolecular function and interactions.
    • The accurate application of continuum models requires careful consideration of dielectric constant definitions.
    • Further development in computational methods will enhance the predictive power of electrostatic calculations.