Jove
Visualize
Contact Us

Related Concept Videos

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

438
Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
438
Methods of Medium Optimization01:28

Methods of Medium Optimization

70
Optimizing growth media enhances microbial proliferation and maximizes product yield. Statistical experimental design methodologies provide structured and reproducible approaches, offering progressively higher levels of robustness and efficiency.The One-Factor-at-a-Time (OFAT) MethodThe One-Factor-at-a-Time (OFAT) method involves adjusting a single variable while keeping all others constant. However, it cannot detect interactions between variables, often leading to suboptimal outcomes when...
70
Intermolecular Forces03:13

Intermolecular Forces

62.9K
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...
62.9K
The Fluid Mosaic Model01:34

The Fluid Mosaic Model

157.4K
The fluid mosaic model was first proposed as a visual representation of research observations. The model comprises the composition and dynamics of membranes and serves as a foundation for future membrane-related studies. The model depicts the structure of the plasma membrane with a variety of components, which include phospholipids, proteins, and carbohydrates. These integral molecules are loosely bound, defining the cell’s border and providing fluidity for optimal function.
157.4K
Typical Model Studies01:30

Typical Model Studies

842
Fluid mechanics model studies often utilize scaled-down systems to predict fluid behavior in full-scale environments, such as river flows, dam spillways, and structures interacting with open surfaces. Maintaining Froude number similarity in river models is crucial, as it replicates surface flow features like wave patterns and velocities.
842
Entropy and Solvation02:05

Entropy and Solvation

6.8K
The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ...
6.8K

You might also read

Related Articles

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

Sort by
Same author

A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water.

The Journal of chemical physics·2016
Same author

Extracting Markov Models of Peptide Conformational Dynamics from Simulation Data.

Journal of chemical theory and computation·2015
Same author

Simulated Solute Tempering.

Journal of chemical theory and computation·2015
Same author

Optimizing the Accuracy and Efficiency of Fast Hierarchical Multipole Expansions for MD Simulations.

Journal of chemical theory and computation·2015
Same author

Including the Dispersion Attraction into Structure-Adapted Fast Multipole Expansions for MD Simulations.

Journal of chemical theory and computation·2015
Same author

Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansions.

The Journal of chemical physics·2015
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 Video

Updated: May 3, 2026

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

3.3K

Polarizable six-point water models from computational and empirical optimization.

Philipp Tröster1, Konstantin Lorenzen, Paul Tavan

  • 1Lehrstuhl für Biomolekulare Optik, Fakultät für Physik, Ludwig-Maximilians-Universität München , Oettingenstrasse 67, D-80538 Müunchen, Germany.

The Journal of Physical Chemistry. B
|January 21, 2014
PubMed
Summary

A new six-point polarizable molecular mechanics (PMM) water model, TL6P, accurately predicts liquid water properties. This model improves upon previous PMM models by better describing electrostatic multipole moments, enhancing transferability to different conditions.

More Related Videos

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

14.1K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

9.2K

Related Experiment Videos

Last Updated: May 3, 2026

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

3.3K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

14.1K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

9.2K

Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Materials Science

Background:

  • Polarizable molecular mechanics (PMM) water models are crucial for simulating liquid water.
  • Previous models, like TL4P and TL5P, had limitations in accurately predicting water properties.

Purpose of the Study:

  • To extend the mixed computational-empirical approach for optimizing PMM water models.
  • To develop a new six-point PMM water model (TL6P) with improved accuracy.

Main Methods:

  • Optimized Buckingham potentials using PMM molecular dynamics (MD) simulations.
  • Employed hybrid quantum mechanical/PMM calculations (DFT/PMM) to refine electrostatic properties.
  • Introduced three negative charge points in the PMM model, creating the TL6P model.

Main Results:

  • The TL6P model accurately predicted key properties of liquid water at standard conditions (1 bar, 300 K).
  • These properties include diffusion constant, viscosity, heat capacity, compressibility, dielectric constant, density, and thermal expansion coefficient.
  • The model's success is attributed to improved description of higher electrostatic multipole moments.

Conclusions:

  • The TL6P model demonstrates remarkable accuracy in predicting liquid water properties.
  • It offers a microscopic explanation for the shortcomings of previous PMM models.
  • The model shows favorable transferability to other temperatures and conditions, including ice melting.