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 Concept Videos

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

31.8K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
31.8K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

49.7K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
49.7K

You might also read

Related Articles

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

Sort by
Same author

Predicting Nirmatrelvir Resistance in SARS-CoV-2 M<sup>pro</sup> Mutants with an Integrated Computational Framework.

The journal of physical chemistry. B·2026
Same author

FragScan: A Quantitative Fragment Scanning Strategy for Rational Drug Discovery.

Journal of chemical information and modeling·2026
Same author

SAKE-PP: A Spatial-Attention Equivariant Network for Accurate Ranking of Protein-Protein Interaction Models.

JACS Au·2026
Same author

Recent Advances in Computer-Aided Drug Design and Drug Discovery.

Molecules (Basel, Switzerland)·2026
Same author

Real-time visualization of collagen assembly uncovers metastable properties in hierarchical organization.

Nature communications·2026
Same author

GMFCC-UMA: A Fragment-Based Machine Learning Framework for Scalable Ab Initio-Quality Protein Energies.

Journal of chemical theory and computation·2026

Related Experiment Video

Updated: Mar 30, 2026

Molecular Spring Constant Analysis by Biomembrane Force Probe Spectroscopy
08:10

Molecular Spring Constant Analysis by Biomembrane Force Probe Spectroscopy

Published on: November 20, 2021

3.5K

A New Quantum Calibrated Force Field for Zinc-Protein Complex.

Tong Zhu1, Xudong Xiao1,2, Changge Ji1,2

  • 1Center for Laser and Computational Biophysics, State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China.

Journal of Chemical Theory and Computation
|November 21, 2015
PubMed
Summary

A new quantum force field accurately models zinc-protein interactions, capturing charge transfer and polarization effects. This validated method ensures structural integrity and precise dynamics for zinc-binding sites.

More Related Videos

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

3.4K
High-Speed Magnetic Tweezers for Nanomechanical Measurements on Force-Sensitive Elements
08:50

High-Speed Magnetic Tweezers for Nanomechanical Measurements on Force-Sensitive Elements

Published on: May 12, 2023

3.0K

Related Experiment Videos

Last Updated: Mar 30, 2026

Molecular Spring Constant Analysis by Biomembrane Force Probe Spectroscopy
08:10

Molecular Spring Constant Analysis by Biomembrane Force Probe Spectroscopy

Published on: November 20, 2021

3.5K
Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

3.4K
High-Speed Magnetic Tweezers for Nanomechanical Measurements on Force-Sensitive Elements
08:50

High-Speed Magnetic Tweezers for Nanomechanical Measurements on Force-Sensitive Elements

Published on: May 12, 2023

3.0K

Area of Science:

  • Computational Chemistry
  • Biophysics
  • Structural Biology

Background:

  • Accurate modeling of metal-protein interactions is crucial for understanding biological processes.
  • Existing force fields often struggle to capture polarization and charge transfer effects in metal complexes.
  • Zinc ions are vital cofactors in numerous proteins, necessitating precise simulation methods.

Purpose of the Study:

  • To develop and validate a novel polarizable-charge transfer force field (QPCT) for zinc-protein complexes.
  • To accurately describe the interaction dynamics, polarization, and charge transfer effects in zinc-protein systems.
  • To assess the force field's ability to maintain structural integrity and predict binding energies.

Main Methods:

  • Quantum chemistry calculations were used to parameterize the QPCT force field.
  • Molecular dynamics simulations were performed on zinc ion hydration shells and various zinc-binding proteins (ZnCys2His2, ZnCys3His1, ZnCys4, Zn2Cys6).
  • Protein-ligand binding energy calculations were conducted for the zinc protein MMP3.

Main Results:

  • The QPCT force field successfully captured polarization and charge transfer effects.
  • Simulations showed excellent agreement with experimental measurements and QM/MM results.
  • QPCT accurately maintained the structural integrity of zinc-binding pockets and interaction dynamics.

Conclusions:

  • The quantum calibrated polarizable-charge transfer (QPCT) force field provides accurate simulations of zinc-protein interactions.
  • QPCT is suitable for studying the structural integrity and dynamics of zinc-binding sites.
  • The QPCT approach is extensible to other metalloprotein systems by recalibrating parameters.