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Tactile and Chemical Senses01:27

Tactile and Chemical Senses

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Tactile senses encompass touch, temperature, and pain, each mediated by specific receptors. Touch receptors detect mechanical energy or pressure against the skin. Sensory fibers from these receptors enter the spinal cord and relay information to the brain stem. Here, most fibers cross over to the opposite side of the brain. The touch information then moves to the thalamus, which projects a map of the body's surface onto the somatosensory areas of the parietal lobes in the cerebral cortex.
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IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

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A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
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Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

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Molecules possess discrete energy levels called quantum states. Unlike atoms, which have simpler energy levels, molecules possess additional rotational and vibrational energy levels.  Each energy level is separated by an energy gap, with the gaps between adjacent electronic, vibrational, and rotational levels varying significantly. The three types of energy levels in a diatomic molecule are shown in Figure 1.
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G-Protein Gated Ion Channels01:21

G-Protein Gated Ion Channels

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GPCRs are primarily responsible for our sense of smell, taste, and vision.  The binding of a sensory stimulus activates GPCR to stimulate effector proteins, many of which are ion channels in the sensory organs. GPCRs modulate the opening and closing of the target ion channels either directly by binding them, or by releasing second messengers that activate these channels. As ions move across the membrane, the membrane potential is altered, which induces an appropriate response.
Sensory...
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IR and UV–Vis Spectroscopy of Aldehydes and Ketones01:29

IR and UV–Vis Spectroscopy of Aldehydes and Ketones

5.7K
Infrared spectroscopy, also known as vibrational spectroscopy, is mainly used to determine the types of bonds and functional groups in molecules. In aldehydes and ketones, the carbonyl (C=O) bond shows an absorption around 1710 cm-1. The C=O bond vibration of an aldehyde occurs at lower frequencies than that of a ketone. In addition to the C=O absorption in an aldehyde, the aldehydic C–H bond also gives two peaks in the 2700–2800 cm-1 range. This absorption, coupled with the...
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UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

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In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
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Related Experiment Video

Updated: Jul 10, 2025

Real-time In Vitro Monitoring of Odorant Receptor Activation by an Odorant in the Vapor Phase
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Real-time In Vitro Monitoring of Odorant Receptor Activation by an Odorant in the Vapor Phase

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QuantumScents: Quantum-Mechanical Properties for 3.5k Olfactory Molecules.

Jackson W Burns1, David M Rogers2

  • 1Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

Journal of Chemical Information and Modeling
|November 21, 2023
PubMed
Summary

This study introduces QuantumScents, a new dataset linking molecular properties to scent. Quantum mechanics calculations reveal that atomic charges and dipoles can predict molecular odor classification.

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Last Updated: Jul 10, 2025

Real-time In Vitro Monitoring of Odorant Receptor Activation by an Odorant in the Vapor Phase
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Area of Science:

  • Computational chemistry
  • Cheminformatics
  • Olfactory research

Background:

  • Quantitative structure-odor relationships (QSORs) are vital for understanding olfaction.
  • Existing datasets lack essential molecular feature data for QSOR studies.
  • The Leffingwell dataset provides expert-labeled odorant molecules but requires computational features.

Purpose of the Study:

  • To introduce QuantumScents, a novel dataset augmenting the Leffingwell dataset with quantum mechanical features.
  • To provide a comprehensive resource for QSOR research, including molecular coordinates and electronic properties.
  • To enable the development of predictive models for molecular odor classification.

Main Methods:

  • Augmented the Leffingwell dataset with quantum mechanics calculations (PBE0 functional).
  • Generated 3D coordinates, total energy, dipole moments, and per-atom Hirshfeld charges, dipoles, and ratios for over 3.5k molecules.
  • Trained a Message Passing Neural Network (MPNN) using chemprop for molecular classification based on scent labels.

Main Results:

  • The QuantumScents dataset comprises 3.5k diverse molecules with detailed quantum mechanical properties.
  • Hirshfeld charges and ratios were found to contain sufficient information for accurate molecular odor classification.
  • A Message Passing Neural Network trained on QuantumScents demonstrated predictive capabilities for scent labels.

Conclusions:

  • QuantumScents provides a valuable resource for advancing QSOR research.
  • Atomic-level electronic properties derived from quantum mechanics are effective predictors of molecular odor.
  • The developed methodology and dataset facilitate the creation of sophisticated olfaction models.