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Related Concept Videos

Intermolecular Forces03:13

Intermolecular Forces

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 bonds, and dispersion...
Intermolecular Forces03:13

Intermolecular Forces

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 bonds, and dispersion...
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Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws.
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Atomic force microscopy (AFM) is a type of scanning probe microscopy that can analyze topographic details of various specimens like ceramics, glass, polymers, and biological samples. AFM offers over 1000 times more resolution than the optical imaging system. Images generated from AFM are three-dimensional surface profiles, offering an advantage over the flat, two-dimensional images from other imaging techniques.
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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.

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Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
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Published on: September 1, 2023

Recent Developments and Applications of the CHARMM force fields.

Xiao Zhu1, Pedro E M Lopes, Alexander D Mackerell

  • 1Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, MD 21201.

Wiley Interdisciplinary Reviews. Computational Molecular Science
|October 16, 2012
PubMed
Summary
This summary is machine-generated.

This review overviews CHARMM force fields, detailing their historical development, parameterization strategies, and recent advancements in additive and polarizable models for complex systems.

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Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Biophysics

Background:

  • Empirical force fields are essential for simulating condensed-phase properties of biological macromolecules.
  • Force field development is a dynamic research area driven by advances in quantum mechanics (QM), experimental data, and theoretical methods like polarizable models.

Purpose of the Study:

  • To provide a comprehensive and up-to-date overview of the CHARMM force fields.
  • To review the historical context, methodologies, and parameter development strategies for CHARMM force fields.
  • To present information on both CHARMM additive and polarizable force fields, including recent applications.

Main Methods:

  • Review of historical development and underlying principles of empirical force fields.
  • Description of parameter development strategies for CHARMM force fields.
  • Summary of advancements in CHARMM additive and polarizable force field models.

Main Results:

  • CHARMM force fields have undergone continuous updates and extensions.
  • New QM methods, experimental data, and theoretical developments (e.g., polarizable models) drive force field improvements.
  • Recent applications showcase the utility of updated CHARMM force fields.

Conclusions:

  • The CHARMM force field suite is a continuously evolving resource for molecular simulations.
  • Understanding the historical and methodological basis is crucial for effective force field application.
  • Recent developments, particularly in polarizable models, enhance the predictive power of CHARMM for complex systems.