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Related Concept Videos

An Introduction to Mechanics01:28

An Introduction to Mechanics

Humans have been making ships, shelters, pyramids, weapons, agricultural equipment, and many more items without recording the process or theory behind them for centuries. It would be challenging to document the evolution of mechanics from its origin to the present.
According to records, the history of mechanics starts with Aristotle (384–322 BC). He related mechanics to physical theory, aiming for a universal synthesis.
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The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra. Schrödinger...
Symmetry in Maxwell's Equations01:28

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First Law: Particles in One-dimensional Equilibrium01:10

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Calculation of First-Law Quantities II01:24

Calculation of First-Law Quantities II

The first law of thermodynamics establishes that the change in internal energy of a system is given by ΔU = q + w, where q is the heat exchanged, and w is the work performed. For a perfect gas, both internal energy (U) and enthalpy (H) depend solely on temperature. Consequently, for any change of state, whether reversible or irreversible, the internal energy change is determined by integrating the heat capacity at constant volume, and the enthalpy change by integrating the heat capacity at...
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Related Experiment Video

Updated: May 18, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

Introduction to QM/MM simulations.

Gerrit Groenhof1

  • 1Max Planck Institute for Biophysical Chemistry, Göttingen, Germany.

Methods in Molecular Biology (Clifton, N.J.)
|October 5, 2012
PubMed
Summary
This summary is machine-generated.

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations enable detailed study of chemical reactions in large systems like enzymes. This method provides insights into reaction mechanisms and molecular interactions, complementing experimental data.

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Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
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Last Updated: May 18, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
07:31

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Published on: September 1, 2023

Area of Science:

  • Computational chemistry
  • Biophysics

Background:

  • Hybrid quantum mechanics/molecular mechanics (QM/MM) methods are widely used for studying chemical reactions in condensed phases.
  • QM/MM treats reactive regions with quantum chemistry and the rest with molecular mechanics force fields, allowing analysis of large systems like enzymes.

Purpose of the Study:

  • To review the fundamental QM/MM methodology.
  • To discuss subsystem partitioning and interaction treatments, including boundary challenges.
  • To explore obtainable properties and applications, particularly in photobiology.

Main Methods:

  • Review of QM/MM partitioning approaches.
  • Discussion of QM/MM subsystem interaction treatments.
  • Application of QM/MM molecular dynamics to photobiological systems.

Main Results:

  • QM/MM simulations provide experimentally accessible data (intermediates, spectra, lifetimes).
  • They also reveal difficult-to-measure details like reaction mechanisms and residue influence.
  • Recent QM/MM molecular dynamics studies on photobiological systems are highlighted.

Conclusions:

  • QM/MM simulations are powerful for investigating complex chemical processes in biological systems.
  • The method bridges the gap between experimental observations and fundamental mechanistic understanding.
  • QM/MM offers unique insights into photobiological systems, aiding in understanding reaction pathways and molecular contributions.