“…Previous steady-state fluorescence measurements provide strong evidence for energy transfer from Trp42 to Trp68 in the N-terminal domain and from Trp130 to Trp156 in the C-terminal domain [Chen, J., et al. (2006) Biochemistry 45, 11552−11563]. Hybrid quantum mechanical−molecular mechanical (QM-MM) simulations indicated that the fluorescence of Trp68 and Trp156 is quenched by fast electron transfer to the amide backbone. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Specifically, we collected 18 EEM parameter sets created for 8 different quantum mechanical (QM) charge calculation schemes. Afterwards, we prepared a training set of 74 substituted phenols. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Just as a pipe rendered in an oil painting cannot be smoked, quantum mechanical coupling pathways rendered on LCDs do not convey electrons. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…EEM is fast and its accuracy is comparable to the quantum mechanical charge calculation method for which it was parameterized. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…In this paper using quantum-mechanical (QM) calculations in combination with Bader's quantum theory of “Atoms in Molecules” (QTAIM) in the continuum with ε = 1, we have theoretically demonstrated for the first time that revealed recently highly-energetic conformers of the classical A·T DNA base pairs – Watson-Crick [A·T(w(WC))], reverse Watson-Crick [A·T(w(rWC))], Hoogsteen [A·T(w(H))] and reverse Hoogsteen [A·T(w(rH))] – act as intermediates of the intrapair mutagenic tautomerization of the T nucleobase owing to the novel tautomerisation pathways: A·T(w(WC))↔A·T(*)(w(⊥)(WC)); A·T(w(rWC))↔A· [Formula: see text] (w(⊥)(rWC)); A·T(w(H))↔A·T(*)(w(⊥)(H)); A·T(w(rH))↔A· [Formula: see text] (w(⊥)(rH)). …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…At the MP2/6-311++G(2df,pd)//B3LYP/6-311++G(d,p) level of quantum-mechanical theory, we provide for the first time a comprehensive investigation of the physico-chemical mechanisms of the 55 conformational transformations of the biologically-important G·C nucleobase pairs – Watson–Crick (WC), reverse Watson–Crick (rWC), Hoogsteen (H), reverse Hoogsteen (rH), wobble (w) and reverse wobble (rw) base pairs by the participation of the G and C bases in the canonical and rare tautomeric forms (“r” – means reverse configuration of the base pair). …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…For the Pr(0.7)Ca(0.3)Mn(0.9)Cr(0.1)O(3) compound, AC studies have confirmed that the electrical conductance should be investigated in terms of an activated quantum mechanical tunneling process. At higher frequencies, the Pr(0.7)Ca(0.3)Mn(0.9)Fe(0.1)O(3) compound is characterized by the existence of a high frequency plateau. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…In addition, frontier molecular orbitals (FMOs) and density-functional theory (DFT) were also investigated from computational quantum mechanism perspectives using the Avogadro-ORCA 1.2.0 platform. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…[Image: see text] Small-molecule (SM)-based organic solar cells (OSCs) have dominated the photovoltaic industry on account of their efficient optical and electronic properties. This quantum mechanical study addresses a DFT study of pentacyclic aromatic bislactam (PCL)-based small molecules for extremely proficient OSCs. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…For the AA force field, the torsional and third-neighbor Lennard–Jones parameters are also refined based on quantum-mechanical rotational-energy profiles. The comparison between the UA and AA resolutions is also extended to properties that have not been included as parameterization targets, namely the surface-tension coefficient γ, the isothermal compressibility κ(T), the isobaric thermal-expansion coefficient α(P), the isobaric heat capacity c(P), the static relative dielectric permittivity ϵ, the self-diffusion coefficient D, the shear viscosity η, the hydration free energy ΔG(wat), and the free energy of solvation ΔG(che) in cyclohexane. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…A combination of first principles calculations and molecular dynamics simulations was applied to computationally investigate the structural, reactive, and spectroscopic properties of the newly synthesized HBMF ligand and its complexes with copper and cobalt metal ions. Quantum-mechanical calculations in this study were based on the density functional theory (DFT), while molecular dynamics (MD) simulations were based on the OPLS4 force field. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Although it has been clearly demonstrated that truly accurate treatments of ions will require inclusion of nonadditivity and polarizability (particularly with the anions) and ultimately even a quantum mechanical treatment, our goal was to simply push the limits of the additive treatments to see if a balanced model could be created. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…We have used molecular dynamics (MD) methods and combined quantum mechanical/molecular mechanical (QM/MM) methods to study a series of proteins either whose substrates are too far away from the catalytic center or whose experimentally resolved substrate binding modes cannot explain the observed product distribution. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…A recrossing transmission coefficient accounts for the difference between the one-way flux through the chosen transition state dividing surface and the net flux, and a tunneling transmission coefficient converts classical motion along the reaction coordinate to quantum mechanical motion. The tunneling calculation is multidimensional, accounting for the change in vibrational frequencies along the tunneling path and shortening of the tunneling path with respect to the minimum energy path (MEP), as promoted by reaction-path curvature. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…In turn, this popularity has stimulated quantum mechanical investigations aiming, on the one hand, at probing the specific electronic nature of cyanine dyes and, on the other hand, at helping to design new dyes. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…First, we compare the maximal possible accuracies achievable by the charge redistribution and point-dipole model representations, by testing their ability to replicate quantum mechanical (QM) ESPs around small molecules polarized by external inducing charges. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Rather, these interactions have important quantum-mechanical character that can be evaluated through careful experimental analysis and judicious use of computation. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…In this paper we have theoretically predicted a novel pathway for the mutagenic tautomerization of the classical A∙T DNA base pairs in the free state, the Watson-Crick A·Т(WC), reverse Watson-Crick A·Т(rWC), Hoogsteen A·Т(H) and reverse Hoogsteen A·Т(rH) pairs, via sequential proton transfer accompanied by a significant change in the mutual orientation of the bases. Quantum-mechanical (QM) calculations were performed at the MP2/aug-cc-pVDZ//B3LYP/6-311++G(d,p) level in vacuum phase, along with Bader’s quantum theory of Atoms in Molecules (QTAIM). …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The coating is a frame structure of single-walled carbon nanotubes (SWCNT) in a collagen matrix, which is formed by layer-by-layer solidification of an aqueous dispersion of SWCNT with collagen during spin coating and controlled irradiation with IR radiation. Quantum mechanical method SCC DFTB, with a self-consistent charge, was used. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Based on experimental results, it is proven that the proposed algorithm EBB84QCP provides high secure key distribution method without direct sharing the secret key and it used the quantum mechanism and bitwise operator for generating and distributing secret key value to communicating parties for sensitive information sharing in the wireless body sensor networks.…”
Enlace del recurso
Enlace del recurso
Enlace del recurso