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“…BACKGROUND: Electronic properties of amino acid side chains such as inductive and field effects have not been characterized in any detail. Quantum mechanics (QM) calculations and fundamental equations that account for substituent effects may provide insight into these important properties. …”
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“…In this Account, we highlight areas wherein molecular dynamics (MD) and quantum mechanical (QM) techniques are applied to RNA, particularly in relation to complementary experimental studies. …”
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“…The ω dihedral angle conformation populations of free monosaccharides and monosaccharide blocks within polymeric GAG molecules were calculated by a molecular dynamics approach using the GLYCAM06 force field and compared with the available NMR and quantum mechanical data. Qualitative trends for the impact of sulfation and ring conformation on the chemical shifts and proton-proton spin-spin coupling constants were obtained and discussed in terms of the potential and limitations of the computational methodology used to be complementary to NMR experiments and to assist in experimental data assignment.…”
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“…The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. …”
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“…Quantum mechanics density functional calculations provided gas-phase electron distributions and proton affinities for several mono- and diaza[5]helicenes; computational results, together with experimental data concerning crystal structures and propensity to methylation of the nitrogen atom(s), provide a basis for designing azahelicene complexes with transition metal ions.…”
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“…Quantum-mechanical van der Waals dispersion interactions play an essential role in intraprotein and protein-water interactions—the two main factors affecting the structure and dynamics of proteins in water. …”
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“…This forms the basis of the present proposal for an agent-inaccessibility principle in quantum mechanics.…”
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“…Such quantum systems, which are also encountered in the study of quantum mechanics in cosmological backgrounds, suffer from a conflict between the unitarity of time evolution and the unobservability of the Hamiltonian. …”
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“…Altogether, by conceiving particles as granular systems composed of numerous extremely sensitive fluctuating subcorpuscles, this study proposes the possible existence of a local fundamentally realist interpretation of quantum mechanics.…”
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“…Quantum mechanics predicts correlations between measurements performed in distant regions of a spatially spread entangled state to be higher than allowed by intuitive concepts of Locality and Realism. …”
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“…[Image: see text] By means of quantum mechanics and quantum electrodynamics applied to coupled harmonic Drude oscillators, we study the interaction between two neutral atoms or molecules subject to a uniform static electric field. …”
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“…Only electron tunneling between nanostructures emerges as a genuine quantum mechanical effect, that we had to include in the model by an ad hoc term.…”
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