“…The focus is primarily on investigating the hydrogen bonding interaction and energy parameters through the aid of semi-empirical quantum mechanical computations. The analysis of peaks that are associated with the ADN-loaded ICs (inclusion complexes) within the MOFs indicates that ADN becomes incorporated into a partially amorphous state. …”
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“…[Image: see text] The mechanism of action of molnupiravir, a novel antiviral drug, was analyzed from the point of view of its tautomerism by means of quantum-mechanical calculations. It was established that although the uracil-like tautomer M(u) (3 kcal/mol in the water environment) is the most thermodynamically stable, in fact, it is the cytosine-like tautomer M(c) that plays the main role. …”
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“…Hot-carrier generation rates are obtained from an atomistic quantum-mechanical modeling technique which combines a solution of Maxwell’s equation with a tight-binding description of the nanoparticle electronic structure. …”
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“…Here, we present a universal parameterization of a quantum-mechanical vdW potential, which requires only two free-atom properties—the static dipole polarizability α(1) and the dipole–dipole C(6) dispersion coefficient. …”
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“…Guided by a geometric criterion for isolating pi–pi contacts from classical molecular dynamics simulations of proteins, we use quantum mechanical energy decomposition analysis to determine the molecular interactions that stabilize different pi–pi contact motifs. …”
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“…Thus the present investigations pave way for a new direction of approach for study of drug activity without recourse to techniques involving highly expensive instrumentation and highly theoretical approaches involving quantum mechanical methods.…”
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“…Here we employ a “Wang-Landau” metadynamics algorithm in hybrid quantum mechanical/molecular mechanical (QM/MM) simulations to investigate the mechanism of the hydrolase reaction. …”
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“…This property may prove very useful when dealing with highly complex multidimensional systems that require a quantum mechanical treatment.…”
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“…Second, we present an interaction energy analysis on the basis of full quantum mechanical calculation of FPPS and N-BP complexes using the fragment molecular orbital (FMO) method. …”
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“…The strong hindrance of CA-SAM to bulk-Hg(0) formation is attributed to film-stabilizing formation of surface (CA)(2)Hg(2+) complexes with conformation evaluated by ab initio quantum mechanical calculations of electronic structure using Hartree-Fock methods. …”
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“…Here, spectroscopic and molecular modeling study of Lys-Trp dipeptide charged species shows that backbone-ring interactions are undistinguished. Instead, quantum mechanical ground state isosurfaces reveal variations in indole π electron distribution and density that parallel charge (as a function of pK(1), pK(2), and pK(R)) on the backbone and residues. …”
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“…Time-domain Cu(2+) electron paramagnetic resonance, quantum mechanical calculations, and molecular dynamics simulations provide information on the structure and geometry of the Cu(2+) loop and indicate that the metal ion is well-localized in the protein. …”
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“…However, the intrinsic interaction energies of constituent base pairs can provide significant insights into their roles in the overall dynamics of RNA motifs and structures. Quantum mechanical (QM) computations provide the only approach toward their accurate quantification and characterization. …”
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“…Immuno-spin trapping is proving to be a potent, sensitive (a million times higher sensitivity than ESR), and easy (not quantum mechanical) method to detect low levels of macromolecule-derived radicals produced in vitro and in vivo. …”
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“…The analytic reflection approximation formula, as well as a simple phase-amplitude formula for the intermediate range wavefunction, give excellent agreement with the results of numerical quantum mechanical calculations. The trap loss rates due to binary collisions are comparable to or exceed those due to atomic recoil heating for a wide range of detunings to the blue of atomic resonance and near the peaks of photoassociation resonances for the case of red detuning.…”
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“…[Image: see text] Hybrid quantum mechanical–molecular mechanical (QM/MM) simulations are widely used in studies of enzymatic catalysis. …”
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“…We address this urgent deficiency of scoring functions (SFs) by the systematic development of corrected semiempirical quantum mechanical (SQM) methods, which correctly describe all types of noncovalent interactions and are fast enough to treat systems of thousands of atoms. …”
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“…Using quantum-mechanical methods we calculate and analyze (tensorial) anisotropic elastic properties of the ground-state configurations of interface states associated with [Formula: see text] 5(210) grain boundaries (GBs) in cubic L1 [Formula: see text]-structure Ni [Formula: see text] Si. …”
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“…Employing a Density Functional Theory based multi-scale Quantum-Mechanical-Molecular-Mechanical (QM/MM) simulation and a suitable partitioning of the Hamiltonian on solvated nucleotide, and single-, and double-stranded DNA, we mimic hydrogen transfer reactions from the backbone by OH radicals and report structural trajectories arising from on-the-fly electronic charge- and spin-density redistribution in these three different structural topologies of DNA. …”
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“…Corrosion inhibitor activities of the title compounds were investigated using quantum mechanical methods. The parameters such as the Energy of the Highest Occupied Molecular Orbital (E(HOMO)), Energy of the Lowest Unoccupied Molecular Orbital (E(LUMO)), energy gap (ΔE = E(LUMO) - E(HOMO)) and dipole moment (μ) which are related to the corrosion effectivity of the organic compounds whose the molecular geometry and electronic properties are especially studied, were determined by using the density function theory method. …”
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