“…Less widely applied in COVID-19 drug modeling is density functional theory (DFT), a quantum mechanics (QM) method that enables electronic structure calculations and elucidations of reaction mechanisms. …”
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“…Neural networks can model interactions with the accuracy of quantum mechanics-based calculations, but with a fraction of the cost, enabling simulations of large systems over long timescales. …”
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“…Bell inequalities were created with the goal of improving the understanding of foundational questions in quantum mechanics. To this end, they are typically applied to measurement results generated from entangled systems of particles. …”
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“…Lastly, this paper provides a discussion on a better cucurbituril homologue to prepare a next-generation desalination membrane possessing great potential to such an extent to surpass the 2D porous CB[6] nanosheet based on quantum mechanics calculations.…”
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“…Moreover, from the MD-refined structure, quantum mechanics/molecular mechanics (QM/MM) calculations were carried out to unravel the reaction mechanism for the formation of the thioimidate product from SARS-CoV-2 M(pro) and the PF-07321332 inhibitor. …”
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“…To efficiently predict the binding affinities associated with hACE2 and monoclonal antibodies in a short time, herein, we propose a method applying statistical analysis to simulations performed using molecular and quantum mechanics. This method efficiently predicted the trend of binding affinity for the binding of the spike protein of each variant of SARS-CoV-2 to hACE2 and individually to eight commercial monoclonal antibodies. …”
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“…Furthermore, prediction of binding free energy (kcal mol(−1)) using the Quantum Mechanics/generalized Born Surface Area (QM/MM-GBSA) method shows the results of 1NS: −31.52 ± 0.39, TS2: −58.99 ± 0.34, and TS3: −43.38 ± 0.35. …”
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“…While iLOV(L470T/Q489K) is about 20% brighter compared to the WT in vitro, it exhibits a blue shift in contrast to quantum mechanics/molecular mechanics (QM/MM) predictions. …”
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“…Precisely, a huge amount of molecules plying scaffold to quantum effects show rhythmic level fluctuations and this biophysical model implies that timescales of biomolecular dynamics could impinge on quantum mechanics biofunctional role. The study of quantum phenomena in biological cycles proposes a profitable “entanglement” between the areas of interest of these seemingly distant scientific disciplines to enlighten functional roles for quantum effects in rhythmic biosystems.…”
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“…The stability of possible isomers of each monomer was investigated by performing classical molecular dynamics (MD) and quantum mechanics (QM) simulations on each monomer and comparing the results. …”
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“…Herein, we report on the ultrafast excited-state deactivation mechanism of 6-selenoguanine (6SeGua) in water by combining nonadiabatic trajectory surface-hopping dynamics with an electrostatic embedding quantum mechanics/molecular mechanics (QM/MM) scheme. We find that the predominant relaxation mechanism after irradiation starts on the bright singlet S(2) state that converts internally to the dark S(1) state, from which the population is transferred to the triplet T(2) state via intersystem crossing and finally to the lowest T(1) state. …”
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“…In this work, we combine Quantum Mechanics (QM) and classical Molecular Dynamics (MD) to design and optimize the FA functionalization on bare and PEGylated TiO(2) models and to study the dynamical behavior of the resulting nanoconjugates in a pure water environment and in physiological conditions. …”
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“…From a series of well-converged quantum mechanics molecular mechanics well-tempered metadynamics (QM/MM WT-MetaD) simulations using the Grimme dispersion interaction corrected semiempirical parametrization method 6 level of theory (PM6-D3) and the AMBER14SB-OL3 force field, the free energy profile of the cleavage mechanism was determined, along with intermediates and transition state structures. …”
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“…The reliability, effectiveness, and robustness of the new platform is demonstrated by the remarkable agreement with experiment of the results obtained through an unsupervised approach characterized by a strongly reduced computational cost as compared to that of conventional quantum mechanics and molecular mechanics models without any accuracy reduction.…”
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“…The Pauli exclusion principle in quantum mechanics has a profound influence on the structure of matter and on interactions between fermions. …”
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“…Finally, we show the impact on interpretations of quantum mechanics. The model is naturally applicable in deep space conditions, where the environment is sparse. …”
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“…The limit applies to arbitrary information processing tasks and arbitrary information processing systems subject to the laws of quantum mechanics. It is easily computable and is expressed in terms of an entropic quantity, which we name the reverse entropy, associated to a time reversal of the information processing task under consideration. …”
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“…Herein, the temperature sensitivity of redox conductivity is more thoroughly examined with conventional and constant-redox and -pH molecular dynamics and quantum mechanics/molecular mechanics. A 30 K drop in temperature constituted a weak perturbation to electron transfer energetics, changing electronic couplings (⟨H(mn)⟩), reaction free energies (ΔG(mn)), reorganization energies (λ(mn)), and activation energies (E(a)) by at most |0.002|, |0.050|, |0.120|, and |0.045| eV, respectively. …”
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“…This approach based on quantum mechanics can even be effective in underlying polymer synthesis. …”
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“…The fractional Schrödinger equation (FSE)—a natural extension of the standard Schrödinger equation—is the basis of fractional quantum mechanics. It can be obtained by replacing the kinetic-energy operator with a fractional derivative. …”
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