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Related Concept Videos

Conformations of Cyclohexane02:11

Conformations of Cyclohexane

15.1K
Cyclohexane does not exist in a planar form due to the high angle and torsional strain it would experience in the planar structure. Instead, it adopts non-planar chair and boat conformations.
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal...
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¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

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At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
1.2K
Chair Conformation of Cyclohexane02:02

Chair Conformation of Cyclohexane

17.8K
The chair conformation is the most stable form of cyclohexane due to the absence of angle and torsional strain. The absence of angle strain is a result of cyclohexane’s bond angle being very close to the ideal tetrahedral bond angle of 109.5° in its chair conformer. Similarly, the torsional strain is also absent owing to the perfectly staggered arrangement of bonds.
The hydrogen atoms linked to carbons are arranged in two different axial and equatorial orientations to achieve this...
17.8K
Fischer Projections02:18

Fischer Projections

16.1K
Learning to draw Fischer projections of molecules and understanding their relevance plays a crucial role in the visual depiction of organic molecules. A Fischer projection is a two-dimensional projection on a planar surface to simplify the three-dimensional wedge–dash representation of molecules. This is especially helpful in the case of molecules with multiple chiral centers that can be difficult to draw. Here, all the bonds of interest are represented as horizontal or vertical lines. While...
16.1K
Conformations of Cycloalkanes02:29

Conformations of Cycloalkanes

14.0K
Adolf von Baeyer attempted to explain the instabilities of small and large cycloalkane rings using the concept of angle strain — the strain caused by the deviation of bond angles from the ideal 109.5° tetrahedral value for sp3  hybridized carbons. However, while cyclopropane and cyclobutane are strained, as expected from their highly compressed bond angles, cyclopentane is more strained than predicted, and cyclohexane is virtually strain-free. Hence, Baeyer’s theory that...
14.0K
Newman Projections02:06

Newman Projections

20.2K
Different notations are used to represent the three-dimensional structure of molecules on two-dimensional surfaces. One of the most commonly used representations is the dash-wedge formula. The dashed wedges, solid wedges, and the plane lines indicate the groups situated behind the plane, coming out of the plane, and in the plane, respectively.
The organic molecules rotate across the single bonds leading to numerous temporary three-dimensional structures of varying energy known as...
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Updated: Jan 8, 2026

Quantification of Strain in a Porcine Model of Skin Expansion Using Multi-View Stereo and Isogeometric Kinematics
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CHQuant: A Protocol for Quantifying Conformational Sampling with Convex Hulls.

Jaiming J K Chung1, Bienfait K Isamura1, Paul L A Popelier1

  • 1Department of Chemistry, The University of Manchester, Manchester M13 9PL, U.K.

Journal of Chemical Theory and Computation
|December 18, 2025
PubMed
Summary
This summary is machine-generated.

We developed CHQuant to quantify conformational space coverage using convex hull volumes. This method offers an objective measure for comparing sampling techniques and databases in molecular dynamics.

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Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Machine Learning

Background:

  • Conformational sampling is crucial for machine learning force fields.
  • Current methods for assessing conformational space coverage are often subjective and qualitative.
  • Visual perception limits the accuracy of existing assessment techniques.

Purpose of the Study:

  • To introduce CHQuant, a novel protocol for quantifying conformational space coverage.
  • To provide an objective and quantitative measure for evaluating sampling methods.
  • To establish a reliable method for comparing conformational databases.

Main Methods:

  • CHQuant utilizes convex hull volumes derived from atomic movement point clouds.
  • The protocol analyzes the geometric properties of atomic point clouds.
  • Convex hull volumes are calculated to represent conformational space coverage.

Main Results:

  • Convex hull volumes demonstrate behavior consistent with chemical intuition across atomic, functional group, and molecular levels.
  • The method successfully quantifies conformational space coverage for small molecules.
  • CHQuant provides a robust measure for comparing different sampling strategies.

Conclusions:

  • Convex hull volumes offer a quantitative and objective metric for conformational space coverage.
  • CHQuant can be applied to monitor molecular dynamics sampling and compare conformational databases.
  • This approach enhances the reliability and objectivity of conformational analysis in computational chemistry.