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Conformational ensembles

Index Conformational ensembles

Conformational ensembles, also known as structural ensembles are experimentally constrained computational models describing the structure of intrinsically unstructured proteins. [1]

15 relations: Accessible surface area, Chemical shift, Hydrogen–deuterium exchange, Intrinsically disordered proteins, J-coupling, Molecular dynamics, Nuclear magnetic resonance, Nuclear Overhauser effect, Protein structure, Protein tertiary structure, Random coil, Residual dipolar coupling, Small-angle X-ray scattering, Structural biology, X-ray crystallography.

Accessible surface area

The accessible surface area (ASA) or solvent-accessible surface area (SASA) is the surface area of a biomolecule that is accessible to a solvent.

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Chemical shift

In nuclear magnetic resonance (NMR) spectroscopy, the chemical shift is the resonant frequency of a nucleus relative to a standard in a magnetic field.

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Hydrogen–deuterium exchange

Hydrogen–deuterium exchange (also called H–D or H/D exchange) is a chemical reaction in which a covalently bonded hydrogen atom is replaced by a deuterium atom, or vice versa.

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Intrinsically disordered proteins

An intrinsically disordered protein (IDP) is a protein that lacks a fixed or ordered three-dimensional structure.

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J-coupling

In nuclear chemistry and nuclear physics, Scalar or J-couplings (also called indirect dipole–dipole coupling) are mediated through chemical bonds connecting two spins.

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Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for studying the physical movements of atoms and molecules.

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Nuclear magnetic resonance

Nuclear magnetic resonance (NMR) is a physical phenomenon in which nuclei in a magnetic field absorb and re-emit electromagnetic radiation.

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Nuclear Overhauser effect

The nuclear Overhauser effect (NOE or nOe) is the transfer of nuclear spin polarization from one spin bath to another spin bath via cross-relaxation.

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Protein structure

Protein structure is the three-dimensional arrangement of atoms in an amino acid-chain molecule.

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Protein tertiary structure

Protein tertiary structure is the three dimensional shape of a protein.

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Random coil

A random coil is a polymer conformation where the monomer subunits are oriented randomly while still being bonded to adjacent units.

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Residual dipolar coupling

The residual dipolar coupling between two spins in a molecule occurs if the molecules in solution exhibit a partial alignment leading to an incomplete averaging of spatially anisotropic dipolar couplings.

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Small-angle X-ray scattering

Small-angle X-ray scattering (SAXS) is a small-angle scattering technique by which nanoscale density differences in a sample can be quantified.

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Structural biology

Structural biology is a branch of molecular biology, biochemistry, and biophysics concerned with the molecular structure of biological macromolecules (especially proteins, made up of amino acids, and RNA or DNA, made up of nucleic acids), how they acquire the structures they have, and how alterations in their structures affect their function.

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X-ray crystallography

X-ray crystallography is a technique used for determining the atomic and molecular structure of a crystal, in which the crystalline atoms cause a beam of incident X-rays to diffract into many specific directions.

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Redirects here:

Conformational ensemble, Structural ensemble.

References

[1] https://en.wikipedia.org/wiki/Conformational_ensembles

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