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

Force On A Current Loop In A Magnetic Field01:17

Force On A Current Loop In A Magnetic Field

4.2K
Magnetic forces on wires carrying current are most frequently applied in motors. A DC motor is a device that converts electrical energy into mechanical work. In motors, wire loops are enclosed in a magnetic field. When current flows through the loops, the magnetic field applies torque, which causes the shaft to rotate. The direction of the current is reversed once the loop's surface area is lined up with the magnetic field, causing a constant torque on the loop. During the process, commutators...
4.2K
Reliability and Validity01:29

Reliability and Validity

13.9K
Reliability and validity are two important considerations that must be made with any type of data collection. Reliability refers to the ability to consistently produce a given result. In the context of psychological research, this would mean that any instruments or tools used to collect data do so in consistent, reproducible ways.
13.9K
Techniques of therapeutic communication I: Active Listening, Sharing Observations, Validation, and Using Touch01:15

Techniques of therapeutic communication I: Active Listening, Sharing Observations, Validation, and Using Touch

7.5K
The history of therapeutic communication can be traced back to Florence Nightingale, who emphasized the importance of developing trusting relationships with patients. She taught that the presence of nurses with patients results in therapeutic healing.
Therapeutic communication is not the same as social interaction. Social interaction has no goal or purpose and consists of casual information sharing, whereas therapeutic communication has a plan or purpose for the conversation. Therapeutic...
7.5K
Intermolecular Forces03:13

Intermolecular Forces

70.7K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
70.7K
Data Validation01:15

Data Validation

1.3K
Method validation is a crucial process in analytical chemistry designed to confirm that a given method consistently produces reliable and high-quality results. This process is essential when a method is applied to different sample matrices or when procedural modifications are made, ensuring that the results meet acceptable standards across various applications.
Key parameters for method validation include:
1.3K
Data Validation01:03

Data Validation

6.7K
Data validation is an essential part of a comprehensive assessment. Validation is confirming or verifying and opening the door to gathering more assessment data as it clarifies vague or unclear data. The process of checking and verifying the collected information is called data validation. The primary purpose of data validation is to ensure data is as free from error, bias, and misinterpretation as possible.
Nursing assessment guides are generally based on holistic models rather than medical...
6.7K

You might also read

Related Articles

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

Sort by
Same author

Probing the Ultrafast Photodynamics of Dihydroazulene with In Silico Time-Resolved Photoelectron Spectroscopy and Ultrafast Electron Diffraction.

The journal of physical chemistry. A·2026
Same author

Complete Active Space Self-Consistent Field with GPU-Accelerated Density Fitting.

Journal of chemical theory and computation·2026
Same author

Shadow excited state molecular dynamics with the ΔSCF method.

The Journal of chemical physics·2026
Same author

Accelerating CCSD(T) on Graphical Processing Units (GPUs).

The journal of physical chemistry. A·2026
Same author

Semiempirical Quantum Chemistry in the Age of <i>ab initio</i> Data and Differentiable Programming: I. Differentiable Molecular Orbital Theory.

Journal of chemical theory and computation·2026
Same author

Switching and Quantifying the Single-Molecule Mechanochemical Reactivity of Four-Membered Carbocycle Mechanophores within a Single, Photoswitchable Polymer Strand.

Journal of the American Chemical Society·2025
Same journal

Continuous Information Descriptors for Electron Localization: Relativistic Spatial Responses, Nonadditivity, and Chemical Bonding.

Journal of chemical theory and computation·2026
Same journal

Determining Quantum Mechanical Methods Suitable for Quantitative Modeling of Hydrogen Atom Transfer by Halogen Atoms.

Journal of chemical theory and computation·2026
Same journal

Predicting Solvation Free Energies of Molecules and Ions via First-Principles and Machine-Learning Molecular Dynamics.

Journal of chemical theory and computation·2026
Same journal

Connection between <i>GW</i> and Extended Coupled Cluster.

Journal of chemical theory and computation·2026
Same journal

Resolving Local and Global Conformational Heterogeneity of the Human Intrinsically Disordered Proteome.

Journal of chemical theory and computation·2026
Same journal

Molecular Modeling of Surfactant Interaction on Phospholipid Bilayers Mimicking Corneal Epithelium.

Journal of chemical theory and computation·2026
See all related articles

Related Experiment Video

Updated: Jan 29, 2026

Qualitative and Quantitative Validation of Tools with Rating Scales Aimed at Assessing the Quality of University Service-Learning
10:39

Qualitative and Quantitative Validation of Tools with Rating Scales Aimed at Assessing the Quality of University Service-Learning

Published on: August 29, 2025

1.1K

Robust and Automated Force Field Parameterization Using Validation Sets and Active Learning.

Ethan R Curtis1,2, Todd J Martínez1,2

  • 1Department of Chemistry, Stanford University, Stanford, California 94305, United States.

Journal of Chemical Theory and Computation
|January 28, 2026
PubMed
Summary
This summary is machine-generated.

We developed an automated method to fit molecular mechanics force fields, improving simulation accuracy for complex molecules. This iterative approach optimizes parameters using quantum mechanics data and a validation set to prevent overfitting.

More Related Videos

Place and Response Learning in the Open-field Tower Maze
08:31

Place and Response Learning in the Open-field Tower Maze

Published on: October 28, 2015

10.9K
The Double-H Maze: A Robust Behavioral Test for Learning and Memory in Rodents
09:01

The Double-H Maze: A Robust Behavioral Test for Learning and Memory in Rodents

Published on: July 8, 2015

13.1K

Related Experiment Videos

Last Updated: Jan 29, 2026

Qualitative and Quantitative Validation of Tools with Rating Scales Aimed at Assessing the Quality of University Service-Learning
10:39

Qualitative and Quantitative Validation of Tools with Rating Scales Aimed at Assessing the Quality of University Service-Learning

Published on: August 29, 2025

1.1K
Place and Response Learning in the Open-field Tower Maze
08:31

Place and Response Learning in the Open-field Tower Maze

Published on: October 28, 2015

10.9K
The Double-H Maze: A Robust Behavioral Test for Learning and Memory in Rodents
09:01

The Double-H Maze: A Robust Behavioral Test for Learning and Memory in Rodents

Published on: July 8, 2015

13.1K

Area of Science:

  • Computational Chemistry
  • Molecular Dynamics
  • Biophysics

Background:

  • Molecular mechanics force fields are crucial for simulating large systems beyond quantum mechanics.
  • Accurate simulation requires precise force field parameters, often necessitating custom fitting for new molecules.
  • Current custom force field fitting is labor-intensive, costly, and system-specific.

Purpose of the Study:

  • To introduce an automated and iterative procedure for fitting single-molecule force fields.
  • To enhance the accuracy and efficiency of parameter generation for molecular simulations.
  • To address the limitations of manual force field parameterization.

Main Methods:

  • An automated iterative procedure optimizing parameters against quantum mechanical (QM) calculations.
  • Incorporation of a validation set to monitor convergence and prevent overfitting.
  • Dynamics simulations to sample new conformations for iterative QM energy and force calculations.

Main Results:

  • Successful development of an automated iterative force field fitting protocol.
  • Demonstration that a validation set effectively determines convergence and identifies overfitting.
  • Efficient fitting of custom force fields for a library of 31 photosynthesis cofactors.

Conclusions:

  • The automated iterative method significantly streamlines the process of single-molecule force field fitting.
  • The use of a validation set is critical for robust parameter optimization and preventing overfitting.
  • This approach enables accurate and efficient atomistic simulations of complex molecular systems.