“…Sergi et al., Symmetry 10 518 (2018)], we adopt the operator-valued Wigner formulation of quantum mechanics (wherein the density matrix depends on the points of the Wigner phase space associated to the system) and derive a non-linear equation of motion. …”
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“…Within the mathematical framework of quantum mechanics, all this chemical information is hidden in the many-particle wave function [Formula: see text]. …”
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“…In this study, we combined extended classical Molecular Dynamics simulations and multiscale Quantum Mechanics/Molecular Mechanics methods to clarify the relationship between structural and dynamic changes induced by specific mutations and the spectroscopic response. …”
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“…For this reason, studies of these proteins often require methodologies that determine spectral shift caused by amino acid substitutions. Generally, quantum mechanics/molecular mechanics models allow for the calculation of a substitution-induced spectral shift with high accuracy, but their application is not always easy and requires special knowledge. …”
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“…This review will present an update of the computational approaches started from 2016 until now on quantum mechanics, molecular mechanics and molecular dynamics that have been widely used. …”
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“…Multi-scale molecular modeling employing Quantum Mechanics, Monte Carlo, and Molecular Mechanics addressed the phenomenon of FBG fragment bonding on LNO surfaces. …”
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“…The three solid sheets were investigated for aromaticity and stability using quantum mechanics calculations and their ability for water and ethanol adsorption using molecular dynamics simulations. …”
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“…This work investigates the effects external electric fields have on the stability of the guanine–cytosine proton transfer tautomers within a realistic strand of aqueous DNA using a combination of ensemble-based classical molecular dynamics (MD) coupled to quantum mechanics/molecular mechanics (QM/MM). Performing an ensemble of calculations accounts for the stochastic aspects of the simulations while allowing for easier identification of systematic errors. …”
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“…It has been shown that making use of the energy-time uncertainty relation from quantum mechanics, one can devise an extension to HMC by allowing the mass matrix to be random with a probability distribution instead of a fixed mass. …”
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“…Quantum mechanics sets fundamental limits on how fast quantum states can be transformed in time. …”
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“…In this study, we explored the molecular mechanism of its dynamic coupling with the bR photocycle by automated fragmentation quantum mechanics/molecular mechanics (AF-QM/MM) calculations and molecular dynamic (MD) simulations based on chemical shifts obtained by 2D solid-state NMR correlation experiments. …”
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“…In this study, we have evaluated the mechanism of the 2′-O methylation of the viral mRNA cap using hybrid quantum mechanics/molecular mechanics (QM/MM) approach. …”
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“…According to supercomputer calculations of the reaction energy profile using the quantum mechanics/molecular mechanics method, the energy of the covalent adduct is 21 kcal mol(−1) below the energy of the reactants, while the highest barrier along the reaction pathway is 9 kcal mol(−1). …”
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“…The improvement in current materials science has prompted a developing need to capture the peculiarities that determine the properties of materials and how they are processed on an atomistic level. Quantum mechanics laws control the interface among atoms and electrons; thus, exact and proficient techniques for fixing the major quantum-mechanical conditions for complex many-particle, many-electron frameworks should be created. …”
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“…Without contradicting the wave-particle duality of quantum mechanics, the proposed method provides fundamental understanding of the quantum nature and opens the door to deterministic quantum information science.…”
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“…Combining MD simulations with quantum mechanics/molecular mechanics (QM/MM) methods and DFT calculations on cluster models, computational studies are starting to shed light on the factors governing the activity and selectivity for the hydrolysis of peptide and phosphoester bonds catalysed by POMs.…”
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“…The results from CI-NEB calculations were then fitted to the Morse potential function to construct a bridge between quantum mechanics calculations and non-equilibrium molecular dynamics (NEMD) simulation. …”
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“…These results were approved by the quantum mechanics calculations. The interaction profiles of the selected compound (4j and 4m) with DNA were evaluated by UV–Visible titration. …”
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“…We here explore the performance of different quantum mechanics/molecular mechanics methods to explore the inhibition reaction mechanism of the SARS-CoV-2 3CL protease with a hydroxymethyl ketone derivative. …”
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“…Non-Hermitian Hamiltonians, and particularly parity-time (PT) and anti-PT symmetric Hamiltonians, play an important role in many branches of physics, from quantum mechanics to optical systems and acoustics. Both the PT and anti-PT symmetries are specific instances of a broader class known as anyonic-PT symmetry, where the Hamiltonian and the PT operator satisfy a generalized commutation relation. …”
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