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

Computer simulation of aqueous biomolecular systems.

J L Finney1, J M Goodfellow, P L Howell

  • 1Department of Crystallography, Birkbeck College, London, UK.

Journal of Biomolecular Structure & Dynamics
|December 1, 1985
PubMed
Summary

Computer simulations predict properties of large macromolecule assemblies. Challenges arise from system size, heterogeneity, and sampling methods, impacting accuracy compared to experimental data.

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

The structure of aqueous solutions of hexafluoro-iso-propanol studied by neutron diffraction with hydrogen/deuterium isotope substitution and empirical potential structure refinement modeling.

Physical chemistry chemical physics : PCCP·2021
Same author

<i>Pseudomonas aeruginosa</i> Uses c-di-GMP Phosphodiesterases RmcA and MorA To Regulate Biofilm Maintenance.

mBio·2021
Same author

Conserved, unstructured regions in Pseudomonas aeruginosa PilO are important for type IVa pilus function.

Scientific reports·2018
Same author

Ion interactions with non-polar and amphiphilic solutes in water.

Faraday discussions·2013
Same author

Synthase-dependent exopolysaccharide secretion in Gram-negative bacteria.

Trends in microbiology·2012
Same author

Characterization of the PilN, PilO and PilP type IVa pilus subcomplex.

Molecular microbiology·2011

Area of Science:

  • Computational chemistry and biophysics
  • Molecular modeling and simulation

Background:

  • Computer simulations are vital for predicting properties of complex macromolecule-solvent systems.
  • Techniques originally developed for simple liquids face challenges with large, heterogeneous biological assemblies.

Purpose of the Study:

  • To discuss problems encountered in applying computer simulation techniques to macromolecule-solvent systems.
  • To highlight issues related to system size, heterogeneity, and comparison with experimental data.

Main Methods:

  • Review of computer simulation methodologies for macromolecular assemblies.
  • Analysis of challenges in equilibrium and sampling procedures for large systems.

Main Results:

  • Identified significant challenges in applying standard simulation techniques to macromolecule-solvent systems.

Related Experiment Videos

  • Highlighted discrepancies between simulation predictions and experimental data due to system complexity.

    • Conclusions:

    • Existing computer simulation methods require adaptation for accurate prediction of macromolecule-solvent properties.
    • Further development in sampling and analysis is crucial for reliable simulation results in biophysical studies.