“…For this purpose, a density functional theory modeling approach is employed to predict basic quantum mechanical quantities such as redox potentials, and electronic properties such as electron affinity, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), for a selected set of organic materials. …”
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“…Below the Debye temperatures, we extract an effective vibrational density of states from eigenvalues of the covariance matrix, and then evaluate the entropy quantum mechanically, again yielding good agreement with experiment down to low temperatures. …”
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“…Benchmarking against the existing charge set used in current AMBER nucleic acid forcefields, we report that quantum mechanical models of deoxynucleosides, even at a high level of theory, are not optimal structures for charge derivation. …”
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“…Three different quantum mechanical calculation set-ups (in vacuum, with the solvent, and with the solvent and the dispersion correction) were considered. …”
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“…The main goal of this research is to discover the atmospheric relevance of degradation paths of linear alcohols by imidogen with the aid of simulation by quantum mechanical (QM) methods. To this end, we combine broad mechanistic and kinetic results to get more accurate information and to have a deeper insight into the behavior of the designed reactions. …”
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“…[Image: see text] A combined quantum-mechanical and classical molecular dynamics study of a recent Ru(II) complex with potential dual anticancer action is reported here. …”
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“…[Image: see text] Fusing high-throughput quantum mechanical screening techniques with modern artificial intelligence strategies is among the most fundamental —yet revolutionary— science activities, capable of opening new horizons in catalyst discovery. …”
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“…A competition between the anti-corrosive features of the studied drugs in the gas and aqueous phases was conducted on both neutral and protonated forms by means of quantum mechanical descriptors. The results of the electrostatic potential analysis demonstrated the prominent nucleophilic nature of the sulfur and nitrogen atoms over the structures of the examined drugs. …”
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“…The phase of the quantum-mechanical wave function can encode a topological structure with wide-ranging physical consequences, such as anomalous transport effects and the existence of edge states robust against perturbations. …”
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“…On the basis of a high-resolution structural model of the enzyme−product complex, a hybrid quantum mechanical/molecular mechanical method is used to model the substrate binding orientation and to probe the effect of the Y194F mutation. …”
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“…CONCLUSION: The QSAR models developed in this work have a satisfactory predictive ability, and are obtained by selecting the most representative molecular descriptors of the chemical structure, represented through more than a thousand of constitutional, topological, geometrical, quantum-mechanical and electronic descriptor types. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1186/s12929-014-0084-0) contains supplementary material, which is available to authorized users.…”
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“…This suggests that a certain Bose-Fermi duality is naturally present in the fundamental quantum mechanical description of photons interacting with atoms. …”
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“…As mass-produced silicon transistors have reached the nano-scale, their behavior and performances are increasingly affected, and often deteriorated, by quantum mechanical effects such as tunneling through single dopants, scattering via interface defects, and discrete trap charge states. …”
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“…In Sec. 3, two idealized 4-coil NRSE spectrometers are discussed (one using single π-flipper coil units and one using paired “bootstrap” coils); some idealized (exact π-flip) expressions are given for the spin-echo signal and some theoretical limitations are discussed. A more quantum mechanical discussion of NRSE is presented in Sec. 4 and additional theory related to the spin-echo signal, including wavelength-dependence, is given is Sec. 5. …”
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“…The absolute configurations of enantiomers were determined by quantum mechanical calculation. Compound (+)−1 exhibited a better neurotrophic activity than racemate 1 by promoting nerve growth factor (NGF) induced PC12 cell neurite outgrowth, while (−)−1 showed a distinctive inhibitory effect. …”
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“…An X-ray co-crystal structure of the α-thrombin:PS2-aptamer complex reveals a localized induced-fit rearrangement of the PS2-containing nucleotide which leads to enhanced target interaction. High-level quantum mechanical calculations for model systems that mimic the PS2 moiety and phenylalanine demonstrate that an edge-on interaction between sulfur and the aromatic ring is quite favorable, and also confirm that the sulfur analogs are much more polarizable than the corresponding phosphates. …”
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“…The relative configuration of the new compound was elucidated by a detailed analysis of the spectroscopic data and quantum mechanical calculation of NMR chemical shifts, aided by the newly reported DP4+ approach. …”
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“…Accordingly, we engineered the stereoselective Pik TE to yield a variant (TE(S148C)) with improved reaction kinetics and gain-of-function processing of an unnatural, epimerized hexaketide. Quantum mechanical comparison of model TE(S148C) and TE(WT) reaction coordinate diagrams revealed a change in mechanism from a stepwise addition–elimination (TE(WT)) to a lower energy concerted acyl substitution (TE(S148C)), accounting for the gain-of-function and improved reaction kinetics. …”
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“…In order to aid with the identification of novel Sonic Hedgehog inhibitors, the presented investigation elucidates the binding mode of robotnikinin by performing an extensive docking study, including subsequent molecular mechanical as well as quantum mechanical/molecular mechanical molecular dynamics simulations. …”
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“…MS-based proteomic analysis was combined with in silico quantum mechanical calculations to improve understanding of protein adduction by N-phenylhydroxylamine (PhNHOH) and nitrosobenzene (NOB), metabolic products of aniline. …”
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