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

Transferable atom equivalent multicentered multipole expansion method.

C E Whitehead1, C M Breneman, N Sukumar

  • 1Department of Chemistry, Rensselaer Polytechnic Institute, 110 8th St., Troy, NY 12180, USA. christopher.whitehead@pfizer.com

Journal of Computational Chemistry
|February 21, 2003
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

Spectral fluctuations and crossovers in multilayer network.

Physical review. E·2026
Same author

Enforcing Dirichlet boundary conditions in physics-informed neural networks and variational physics-informed neural networks.

Heliyon·2023
Same author

Design and Synthesis of Co-initiators via Base-Catalysed Sequential Conjugate Addition: Application in Photoinduced Radical Polymerisation Reaction.

Chemistry (Weinheim an der Bergstrasse, Germany)·2023
Same author

New insights into the molecular mechanisms of glutaminase C inhibitors in cancer cells using serial room temperature crystallography.

The Journal of biological chemistry·2021
Same author

Expression and immunogenicity of secreted forms of bovine ephemeral fever virus glycoproteins applied to subunit vaccine development.

Journal of applied microbiology·2021
Same author

Substituted naphthalene reaction rates with peroxy-acid treatment: prediction of reactivity using PEST.

SAR and QSAR in environmental research·2019
Same journal

PES2MP: A Python Application for Automating Collisional Dynamics of Linear Rigid-Rotors.

Journal of computational chemistry·2026
Same journal

The Anionic States of Ubiquinone Characterized by Second-Order Approximate Coupled-Cluster Theory.

Journal of computational chemistry·2026
Same journal

Hydrogen Bond Energy Estimation in Large Molecular Clusters via the Method of Synergistic Cyclic Cooperativity: A Software Update H-BEE 2.0.

Journal of computational chemistry·2026
Same journal

The Intricate Mechanism of Nitric Oxide Synthase.

Journal of computational chemistry·2026
Same journal

A Molecular "Thermometer" for Measuring Effective Non-Local Exchange.

Journal of computational chemistry·2026
Same journal

Insights to Orientation Dependence of Molecular Conduction Modeled by High-Level Quantum Embedding.

Journal of computational chemistry·2026
See all related articles

Transferable Atom Equivalents (TAE) accurately represent molecular electrostatic potentials using multipole moments. This method shows good agreement with ab initio calculations and is sensitive to conformational changes.

Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Quantum Chemistry

Background:

  • Atomic and functional group properties are transferable in chemistry.
  • Representing molecular electrostatic potentials is crucial for understanding chemical interactions.

Purpose of the Study:

  • To introduce and validate the Transferable Atom Equivalents (TAE) method for molecular electrostatic potential representation.
  • To compare TAE-generated potentials with established ab initio and empirical models.

Main Methods:

  • Utilized integrated atomic multipole moments associated with TAE atom types.
  • Compared TAE molecular surface electrostatic potentials with ab initio and Gasteiger partial charge models for peptide conformations.
  • Employed the RECON program for TAE reconstruction.

Related Experiment Videos

Main Results:

  • TAE electrostatic potential distributions converged at the octopole level, with further improvement using hexadecapoles.
  • TAE-derived molecular electrostatic potential fields responded well to conformational changes.
  • TAE method showed good agreement with ab initio reference distributions.

Conclusions:

  • Transferable Atom Equivalents provide a robust method for representing molecular electrostatic potentials.
  • The TAE approach is computationally efficient and sensitive to molecular conformation.
  • TAE multipoles are derived from integrated atomic electron density distributions, avoiding empirical fitting.