“…Recently, a third active site magnesium ion was identified in some DNA polymerase product crystallographic structures, but its role is not known. Using quantum mechanical/ molecular mechanical calculations of polymerase β, we find that a third magnesium ion positioned near the newly identified product metal site does not alter the activation barrier for the chemical reaction indicating that it does not have a role in the forward reaction. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The optical dielectric loss parameter obtained from the measurable quantities was used as an alternative method to study the band structure of the samples. Quantum mechanical models drawbacks, in the study of band gap, were explained based on the optical dielectric loss. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…In the present contribution, we investigate, with the help of quantum-mechanical tools and more precisely, time-dependent density functional theory (TD-DFT) and algebraic diagrammatic construction (ADC), a wide panel of possible ESIPT/dual emitters with various substituents. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The lower Henry’s law constants of the α-dicarbonyls, such as glyoxal and methylglyoxal, mean that the complexation could lead to profound increases in their partition into the aqueous phase. Despite quantum mechanical arguments for copper–glyoxal complexes, experiments showed no evidence of complexation between either hydrated or unhydrated α-dicarbonyls and the cupric ion. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…A large gap was found in the electric field between the computational simulation based on the Amber force field and the experimental measurement. In this work, quantum mechanical (QM) calculations of the electric field were performed using an ab initio QM/MM molecular dynamics (MD) simulation and electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) method. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…For Diels–Alder (DA) reactions in solution, an accurate and converged free energy (FE) surface at ab initio (ai) quantum mechanical/molecular mechanical (QM/MM) level is imperative for the understanding of reaction mechanism. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…In this article, the quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) and free energy simulations are performed to study SDMA catalyzed by the Type II PRMT5 on the basis of experimental observation that the dimethylated product is generated through a distributive fashion. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…In this work we have used combined quantum mechanical/molecular mechanical (QM/MM) methods to model the binding mode of NO(2)(−) with native RpNiR in order to determine whether the N-bound or O-bound orientation is preferred. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Recent progress in anharmonic quantum mechanical calculations allows for accurate reconstruction of NIR spectra. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…We combine the best of both worlds by presenting an approximation that pairs anharmonic information intrinsic to classical MD with high-accuracy energies and frequencies from quantum-mechanical electronic structure calculations. The proposed scheme is applied to hydrogen abstractions in the methane system, which allows for the benchmarking of rate constants corrected by our approach against experimental rate constants. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…[Image: see text] The potentiality of sp(3)-hybridized chalcogen-containing molecules to participate in lone-pair (lp) hole interactions was reported for the first time. lp hole interactions were characterized and compared to σ-hole ones for OF(2) and SF(2) molecules as a case study. Various quantum mechanical calculations, including molecular electrostatic potential (MEP), maximum positive electrostatic potential (V(s,max)), point of charge (PoC), symmetry-adapted perturbation theory (SAPT), quantum theory of atoms in molecule (QTAIM), and reduced density gradient–noncovalent interaction (RDG-NCI) calculations, were carried out. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…In this work, through quantum‐mechanical calculations, we elaborate on representative such aspects for the specific case of DNA detection and read‐out. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The phenolic compounds formed inclusion complexes with β-CDs by non-covalent bonds. The quantum-mechanical calculations supported the experimental results. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The availability of high-quality experimental data for such systems makes them ideally suited for a validation of quantum mechanical simulations, aiming at an in-depth atomistic understanding of photophysical phenomena. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The system was characterized by employing standard differential scanning calorimetry (DSC), Fourier transform-infrared spectroscopy (FT-IR), and intrinsic dissolution rate studies. Quantum mechanical calculations were performed to obtain information regarding intermolecular interactions in the studied co-amorphous ATR-IRB system. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…[Image: see text] Quantum mechanical/nuclear magnetic resonance (NMR) approaches are widely used for the configuration assignment of organic compounds generally comparing one cluster of experimentally determined data (e.g., (13)C NMR chemical shifts) with those predicted for all possible theoretical stereoisomers. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…In this work, we perform a computational study that combines classical and density functional theory (DFT)-based quantum mechanical/molecular mechanical (QM/MM) simulations to shed light onto this controversy. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Here, we analyze the protonation state and the absorption wavelength for each crystal structure, using a quantum mechanical/molecular mechanical approach. In the pentamer ground state, the calculated absorption wavelength reproduces the experimentally measured absorption wavelength (530 nm). …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Here, we identify PT pathways that proceed toward the Q(B) binding site, using a quantum mechanical/molecular mechanical approach. As the first electron is transferred to Q(B), the formation of the Grotthuss-like pre-PT H-bond network is observed along Asp-L213, Ser-L223, and the distal Q(B) carbonyl O site. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Three modes of the nanosilver action were suggested: “Trojan horse”, inductive, and quantum mechanical. The Ag(+) cations have an affinity to thiol, amino, phosphate, and carboxyl groups. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso