“…The combined quantum mechanical (QM) and molecular mechanical (MM) approach (QM/MM) is a popular method to study reactions in biochemical macromolecules. …”
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“…In this study, the combined quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) and free energy (PMF) simulations, pK(a) calculation, and the statistical analysis such as the ANOVA test were carried out to shed light on the interesting but elusive question. …”
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“…We have also established a quantum mechanical based computational method to validate e-liquids as flavor enhancer. …”
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“…As a result of our study, aloesaponol III 8-methyl ether (ASME) was isolated for the first time from Eremurus persicus root extract, its chemical structure elucidated by means of IR and NMR experiments and the (R) configuration assigned by optical activity measurements: chiroptical aspects were investigated with vibrational circular dichroism (VCD) and electronic circular dichroism (ECD) spectroscopies and DFT (density functional theory) quantum mechanical calculations. Concerning biological investigations, our results clearly proved that (R)-ASME inhibits Leishmania infantum promastigotes viability (IC(50) 73 µg/mL), inducing morphological alterations and mitochondrial potential deregulation. …”
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“…These insights are enabled by the computational efficiency of TD-DFTB and its ability to treat quantum mechanical effects in large nanorod dimer systems.…”
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“…However, the structure models provided in this study can serve as a starting point for future quantum mechanical simulations to shed a light on the relation between the atomic structure and optical properties of rare earth doped aluminosilicate glasses.…”
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“…Their structures were determined by extensive spectroscopic data analysis, including 2D NMR and theoretical calculations of electronic circular dichroism (ECD) spectra based on the quantum-mechanical time-dependent density functional theory (TDDFT). …”
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“…In this work, restraint targets for nucleic acids bases are derived from three different sources and compared: small-molecule crystal structures in the Cambridge Structural Database (CSD), ultrahigh-resolution structures in the Protein Data Bank (PDB) and quantum-mechanical (QM) calculations. The best parameters are those based on CSD structures. …”
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“…Due to this localization of the individual nuclei, the one-nucleus density provides a quantum-mechanical representation of the “chemical picture” of the molecule as an object that can largely be understood in a three-dimensional space, even though its full nuclear probability density is defined on the high-dimensional configuration space of all the nuclei. …”
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“…[Image: see text] Steady-state and time-resolved fluorescence techniques as well as quantum-mechanical calculations were used to study the photophysics and photochemistry of a newly synthesized photoacid—the phenol cyanine picolinium salt. …”
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“…We have theoretically confirmed the existence of in-gap real quantum-mechanical states in SmB(6), which have been suggested by experiments. …”
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“…Finally, the results were supported by quantum mechanical calculations of the electron affinities of representative model compounds for the lignin-based prepolymers. …”
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“…He atom scattering spectra show several selective adsorption resonance features that are analyzed, starting with the free-atom approximation and a laterally averaged atom–surface interaction potential. Based on quantum mechanical calculations of the He–surface scattering intensities and resonance processes, we are then considering the three-dimensional atom–surface interaction potential, which is further refined to reproduce the experimental data. …”
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“…In order to predict initiation step rate constants for the oxidation of PODME(n) (n = 2–6), quantum mechanical calculations are performed using M06-2X/6-311G(d,p) and B3LYP/6-311G(d,p) methods. …”
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“…Unprecedentedly ultra-long-range transport across one, up to even three layers of Au@SiO(2) in the junction, with a cumulative insulating (silica) gap up to 29 nm/NP layer was achieved, well beyond the measurable limit for normal quantum mechanical tunneling across insulators (~2.5 nm at 0.5–1 V). …”
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“…Prior to detection, the photon is in a quantum mechanical superposition state of the two possible outcomes with –ideally– equal amplitudes until its position is determined by measurement. …”
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“…This work opens the door to the future development of more advanced applications such as Amber-based ensemble refinement, quantum-mechanical representation of active sites and improved geometric restraints for simulated annealing.…”
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“…Consequently, the “no exchange” result, apparently precluding entanglement, is non-locally established between the atoms by this very entanglement. This quantum-mechanical version of the ancient Liar Paradox can be realized with already existing transmission schemes, with the addition of Bell’s theorem applied to the no-exchange cases. …”
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“…Data include a framework for derivation of missing bonds, angles and dihedral parameters for modified arginine, alongside optimized partial charges derived with Restrained Electrostatic Potential (RESP) method and the new force field parameters obtained by quantum mechanicals methods (QM) using Hartree-Fock (HF)/6 - 31G** level of theory. …”
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“…We show that our recently presented set of QM/MM derived atomic polarizabilities can be used in direct conjunction with partial charges and a higher order dispersion model that are quantum-mechanically determined, to freeze nearly all (i.e., 132 out of 138) nonbonded parameters to their quantum determined values.…”
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