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Visual Attention Mechanisms Revisitedlar mechanics, ab initio, semiempirical and density functional methods, and molecular dynamics. Computational chemistry is widely used in the pharmaceutical industry to explore the interactions of potential drugs with biomolecules, for example, by docking a candidate drug into the active site of an
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发表于 2025-3-27 20:34:32
Ignacio Condés,José María Cañase energy of a molecule (or a collection of molecules) and its geometry. The Born−Oppenheimer approximation says that in a molecule, the nuclei are essentially stationary compared to the electrons. This is one of the cornerstones of computational chemistry because it makes the concept of molecular sh
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Visual Attention Mechanisms Revisited written as the sum of terms involving (at least) bond, stretching, angle bending, dihedral angles, and nonbonded interactions. Giving these terms explicit mathematical forms constitutes devising a forcefield, and giving actual numbers to the constants in it constitutes parameterizing the forcefield
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https://doi.org/10.1007/978-3-030-62579-5n the simplest approach, the Hartree-Fock method, the total molecular wavefunction Ψ is approximated as a Slater determinant composed of occupied spin orbitals. To use these in practical calculations, the spatial part of the spin orbitals is approximated as a linear combination (a weighted sum) of b
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