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In statistical mechanics, the Zimm–Bragg model is a helix-coil transition model that describes helix-coil transitions of macromolecules, usually polymer chains. Most models provide a reasonable approximation of the fractional helicity of a given polypeptide; the Zimm–Bragg model differs by incorporating the ease of propagation (self-replication) with respect to nucleation.
OPLS simulations in aqueous solution typically use the TIP4P or TIP3P water model. A distinctive feature of the OPLS parameters is that they were optimized to fit experimental properties of liquids, such as density and heat of vaporization, in addition to fitting gas-phase torsional profiles.
Helicity is a pseudo-scalar quantity: it changes sign under change from a right-handed to a left-handed frame of reference; it can be considered as a measure of the handedness (or chirality) of the flow. Helicity is one of the four known integral invariants of the Euler equations; the other three are energy, momentum and angular momentum.
The two-component helicity eigenstates satisfy ^ (^) = (^) where are the Pauli matrices, ^ is the direction of the fermion momentum, = depending on whether spin is pointing in the same direction as ^ or opposite.
The helicity of a particle is positive (" right-handed") if the direction of its spin is the same as the direction of its motion and negative ("left-handed") if opposite. Helicity is conserved. [1] That is, the helicity commutes with the Hamiltonian, and thus, in the absence of external forces, is time-invariant. It is also rotationally ...
We have two cases, one where irreps are described by an integral multiple of 1 / 2 called the helicity, and the other called the "continuous spin" representation. For the third case The only finite-dimensional unitary solution is the trivial representation called the vacuum.
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SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
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