“…To gain useful insights in the design of agents with balanced potency and reactivity, we investigated the mechanism of MGL carbamoylation by the reference triazole urea SAR629 (IC(50) = 0.2 nM) and two recently described inhibitors featuring a pyrazole (IC(50) = 1800 nM) or a 4-cyanopyrazole (IC(50) = 8 nM) leaving group (LG), using a hybrid quantum mechanics/molecular mechanics (QM/MM) approach. …”
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“…Predictions of molecular properties using machine learning have advantages over the traditional quantum mechanics calculations because they can be cheaper computationally without losing the accuracy. …”
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“…The study, combining multiscale quantum mechanics/molecular mechanics (QM/MM) simulations, deep machine learning approaches, and experimental characterization of Bs2 kinetics, confirms the amidase activity of Bs2 and CALB. …”
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“…The integration of a DFT/CCSD density embedding scheme, with dispersion terms from the effective fragment potential (EFP) method is found to provide good agreement with a reference CCSD(T) potential overall; simultaneously, a quantum mechanics/molecular mechanics approach using CHELPG atomic point charges for the electrostatic interaction, augmented by EFP dispersion and Pauli repulsion, comes also close to the reference result. …”
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“…The occurrence of this process indicates the presence of a strong phosphate-Mg-adenine interaction. The performed quantum mechanics calculations confirmed the occurrence of this interaction in the [ADP-3H+Mg](−) ion, namely the presence of Mg–N7 bond and hydrogen bond between the phosphate oxygen atom and amino group. …”
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“…Motivated by the growing demand for target chemosensors designed with diagnostic or therapeutic capability for fibrils related to amyloidosis diseases, we investigated in the present work the response mechanism of dicyanomethylene-based fluorescent probes for amyloid fibril using a combined approach, including molecular docking, quantum mechanics/molecular mechanics (QM/MM), and the quantum chemical method. …”
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“…As the characteristic dimensions of modern top-down devices are getting smaller, such devices reach their operational limits imposed by quantum mechanics. Thus, two-dimensional (2D) structures appear to be one of the best solutions to meet the ultimate challenges of modern optoelectronic and spintronic applications. …”
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“…Quantum cryptography uses the laws of quantum mechanics to generate a secure key by manipulating light properties for secure end-to-end communication. …”
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“…We also applied a state-of-the-art quantum mechanics model to calculate free energies of water clusters (2–14 molecules); the results support the observed change in behavior based on temperature, albeit for temperatures above and below ∼298 K. …”
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“…The possibility of treating systems from medium to big size is given by the use of time‐dependent density functional theory (TD‐DFT) and the presence of the environment is taken into account employing a hybrid quantum mechanics/molecular mechanics (QM/MM) scheme. The full implementation includes a series of auxiliary scripts to properly setup the QM/MM system, the calculation of the wavefunction overlap along the dynamics for the propagation, the evaluation of the transition dipole moment at linear response TD‐DFT level, and scripts to setup, run and analyze the TA from an ensemble of trajectories. …”
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“…Steric effects in the active site were further explored using the R232A variant. Quantum Mechanics/Molecular Mechanics (QM/MM) calculations reveal details on the mechanism of Si−H insertion. …”
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“…Here, we systematically investigated the hydrolysis mechanism of methomyl catalyzed by esterase PestE using molecular dynamics simulations (MD) and quantum mechanics/molecular mechanics (QM/MM) calculations. …”
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“…Accordingly, the first chapters of this book contain a self-contained introduction to path integrals in Euclidean quantum mechanics and statistical mechanics. The resulting high-dimensional integrals can be estimated with the help of Monte Carlo simulations based on Markov processes. …”
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“…The entangled quantum photon pair is the workhorse for exploring the fundamental non-locality of quantum mechanics, as well as important applications such as quantum cryptography. …”
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“…Areas of application in these workshops include astronomy and astrophysics, chemistry, communications theory, cosmology, climate studies, earth science, fluid mechanics, genetics, geophysics, machine learning, materials science, medical imaging, nanoscience, source separation, thermodynamics (equilibrium and non-equilibrium), particle physics, plasma physics, quantum mechanics, robotics, and the social sciences. Bayesian computational techniques such as Markov chain Monte Carlo sampling are also regular topics, as are approximate inferential methods. …”
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“…The book is intended for graduate students who have had introductory quantum mechanics, but undergraduates who have had such a course can also benefit from it. …”
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“…For seeking a possible mechanism of the chiral selectivity, quantum mechanics/molecular mechanics (QM/MM) umbrella sampling molecular dynamics (MD) simulations of the aminoacylation reactions in a modeled RNA were performed to investigate differences in their free-energy profiles along the reactions for L- and D-alanine and its physicochemical origin. …”
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“…We found that, even assuming exchange symmetry in the wavefunctions, no finite-temperature phase transitions appear when the Hamiltonian is given by the usual energy expression of quantum mechanics (in this case the analytical argument is not totally satisfactory and we relied partly on a computer analysis). …”
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“…Simulations with linear and nonlinear elliptical PDEs arising from quantum mechanics and convection-dominated diffusion phenomena are presented to confirm the usefulness of the new scheme and fourth-order convergence. …”
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