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

QCODES - fast topological descriptors for macromolecules.

Edgardo Garcia1

  • 1Laboratório de Química Computacional, Instituto de Química, Universidade de Brasilía, Brasília DF 70910-900, Brasil.

Journal of Chemical Information and Computer Sciences
|November 26, 2002
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

Comparative investigation of Cu(II) complexes with dithiocarbazate: Structural design, theoretical calculation, and in vitro antitumor activity.

Journal of inorganic biochemistry·2022
Same author

Distinct differences in the nanoscale behaviors of the twist-bend liquid crystal phase of a flexible linear trimer and homologous dimer.

Proceedings of the National Academy of Sciences of the United States of America·2019
Same author

New SmAP<sub>F</sub> Mesogens Designed for Analog Electrooptics Applications.

Materials (Basel, Switzerland)·2017
Same author

Rovibrational energy and spectroscopic constant calculations of CH4⋯CH4, CH4⋯H2O, CH4⋯CHF3, and H2O⋯CHF3 dimers.

Journal of molecular modeling·2014
Same author

Spontaneous ferroelectric order in a bent-core smectic liquid crystal of fluid orthorhombic layers.

Science (New York, N.Y.)·2011
Same author

Theoretical study of CH4-CH4, CHF3-CH4, CH4-H2O, and CHF3-H2O dimers.

The journal of physical chemistry. A·2009
Same journal

Future Papers.

Journal of chemical information and computer sciences·2016
Same journal

Future Papers.

Journal of chemical information and computer sciences·2016
Same journal

Future Papers.

Journal of chemical information and computer sciences·2016
Same journal

Future Papers.

Journal of chemical information and computer sciences·2016
Same journal

Future Papers.

Journal of chemical information and computer sciences·2016
Same journal

Future Papers.

Journal of chemical information and computer sciences·2016
See all related articles

This study introduces Qcodes, a fast algorithm for generating unique topological descriptors for molecules. These descriptors efficiently identify atoms and molecules, proving useful in various computational chemistry applications.

Area of Science:

  • Computational Chemistry
  • Cheminformatics
  • Molecular Modeling

Background:

  • Topological descriptors are crucial for representing molecular structure.
  • Existing methods may lack efficiency or sensitivity for complex systems.
  • Need for robust identifiers in molecular databases and simulations.

Purpose of the Study:

  • To present a fast iterative algorithm for generating topological atomic and molecular descriptors, named Qcodes.
  • To demonstrate the utility of Qcodes as unique identifiers for molecular systems.
  • To evaluate the performance, convergence, sensitivity, and ambiguity of the developed algorithm.

Main Methods:

  • Development of a fast iterative algorithm to compute topological descriptors (Qcodes).
  • Analysis of the algorithm's linear time complexity and low memory requirements.

Related Experiment Videos

  • Assessment of descriptor uniqueness and sensitivity to topological changes.

    • Main Results:

    • Qcodes are efficiently generated with linear time dependence on system size.
    • The algorithm exhibits low memory usage, suitable for both small and large molecules.
    • Qcodes demonstrate high uniqueness and sensitivity to local atomic environments.
    • Algorithm performance, convergence, sensitivity, and ambiguity are analyzed.

    Conclusions:

    • Qcodes provide a computationally efficient and sensitive method for topological molecular description.
    • Their unique properties make them valuable for database searching and computational chemistry tasks.
    • The algorithm is practical for diverse applications, from small molecules to macromolecules.