“…These were further screened out to 7 analogs by molecular docking analysis and investigated further for ADMET prediction, ligand efficiency metrics calculations, quantum mechanical analysis, MD simulation, electrostatic potential energy (EPE) docking simulation, and MM/GBSA. …”
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“…We used high-spatial-resolution scanning magneto-photoluminescence spectroscopy measurements of a set of the dots having five and six electrons, together with many-body quantum mechanical calculations to demonstrate spontaneous formation of the anyon magneto-electron particles (e(ν)) having fractional charge ν = n/k, where n = 1–4 and k = 3–15 are the number of electrons and vortexes, respectively, arranged in molecular structures having a built-in (internal) magnetic field of 6–12 T. …”
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“…Many current methods rely on molecular mechanics (MM) calculations which do not fully explain complex molecular interactions. Full quantum mechanical (QM) computation of the electronic state of protein-ligand complexes has recently become possible by the latest advances in the development of linear-scaling QM methods such as the ab initio fragment molecular orbital (FMO) method. …”
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“…MCTDH is an accurate fully quantum-mechanical technique but often is feasible only in reduced dimensionality, in combination with approximate vibronic coupling (VC) Hamiltonians, or both (i.e., reduced-dimensional VC potentials). …”
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“…The Bose-Einstein effect, which is a purely quantum mechanical effect, is an example. Even though the BE effect may play a minor role for most studies of multihadronic Z$^{0}$ decays, it is a good place to test suitable algorithms to describe it. …”
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“…‘Coherent quenching’ would arise from the quantum mechanical mixing of chlorophyll and carotenoid excited state properties, leading to a reduction in chlorophyll excitation lifetime. …”
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“…To confront precision experiments, the mechanism should be consistent at the quantum mechanical level, or in technical terms, should yield a “renormalizable” theory. …”
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“…This measurement process is sometimes described as outside standard quantum-mechanical evolution and not calculable from Schrödinger’s equation. …”
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“…Bose-Einstein Correlations (BEC) of identical bosons can be used for the femtoscopy of the pro- duction properties of bosons in high energy particle collisions. This quantum mechanical BEC effect is a direct consequence of the symmetrization of the wave function of a boson system and is frequently used on photons in Astophysics to measure the angular size and other properties of distant stars. …”
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