“…On the basis of a well-established crystal structure prediction (CSP) methodology, the proposed approach derives its efficiency by not requiring any expensive quantum mechanical calculations beyond those already performed for the CSP investigation of the neat API itself. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The effect was attributed to the tendency of Mg(2+) to form ammine complexes, a conclusion supported by quantum mechanical calculations. HT prepared with NaOH showed the highest crystallinity, which was unfavorable for catalytic application. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…In this work, processed rhizoma polygonati (RP) and other herbal foods are shown to exhibit intrinsic phosphatase-like (PL) activity bounded with the formation of nano-size flower-shaped assembly. Via quantum mechanical calculations, an enzymatic mechanism is proposed. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Reagent and product species have been described with the same force field, once the reliability of this force field has been tested comparing the n-octanol/water partition free energies calculated from the MD and Free Energy Perturbation (FEP) method with those obtained from the quantum-mechanical SMD method. The potential of mean force for the transfer process between water and the micellar phase of the different species has been calculated by the MD simulations and the Umbrella Sampling (US) method. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…For this reason, possible reaction routes between HO(•) and recently synthesized aminophenol 4,7-dihydroxycoumarin derivatives, as model systems, were examined using electron paramagnetic resonance (EPR) spectroscopy and a quantum mechanical approach (a QM-ORSA methodology) based on density functional theory (DFT). …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The seminal contributions from John Bell offer a framework for analyzing the correlations between the components of quantum mechanical systems and have instigated an experimental tradition which has recently culminated with the Nobel Prize in Physics (2022). …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…We use a combination of classical molecular dynamics, ab initio quantum mechanical/molecular mechanical (QM/MM) and alchemical free energy (AFE) simulations to elucidate the atomic-level solution mechanism of MTR1. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Therefore, the need to develop more efficient monitoring/sensing devices with high detection limits is still needed. Herein, quantum mechanical simulations using density functional theory (DFT) computations have been utilized to evaluate the nanosensing efficacy and probe the applicability of Ga(12)As(12) nanostructure and its engineered derivatives (halogen encapsulation F, Br, Cl) as efficient adsorbent/sensor materials for diclofenac. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Currently, quantum computing (QC), a rapidly emerging technology exploiting quantum mechanical phenomena, has developed to address current significant physical, chemical, biological issues, and complex questions. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Finally, we have performed a series of numerical and quantum mechanical calculations to evaluate the plasmonic contribution to the activation of nitrogen on the TiB(2) surface, indicating an increase in the catalytic activity under the plasmon-generated electric field.…”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…We report the synthesis of neutral dideoxy, glucal and cyclohexenyl disaccharide inhibitors, their binding to GH99 endo-α-1,2-mannanases, and their structural analysis by X-ray crystallography. Quantum mechanical calculations of the free energy landscapes reveal how the neutral inhibitors provide shape but not charge mimicry of the proposed intermediate and transition state structures. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…In this paper, we demonstrate how a deep neural network (NN) trained on quantum mechanical (QM) DFT calculations can learn an accurate and transferable potential for organic molecules. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Using a Paczek approximation, the anisotropic Raman response can be captured in a classical framework. Quantum mechanically, first-principle calculations and group theory reveal that the anisotropic electron-photon and electron-phonon interactions are nontrivial in the observed responses. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Here we demonstrate proton releases, dioxygen formation, and substrate water incorporation in response to Mn(4)CaO(5) oxidation in the protein environment, using a quantum mechanical/molecular mechanical approach and molecular dynamics simulations. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…By combining structural based mutagenesis, quantum mechanical and electrophysiological characterizations, we revealed that ion selective filter formed by seven hydrophobic methionine (YnaI(Met158)) in the transmembrane pore determined ion selectivity, and both ion selectivity and gating of YnaI channel were affected by accompanying anions in solution. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The Gibbs free energies of activation for these non-dissociative, dipole-active conformational transitions consist 7.33 and 7.81 kcal∙mol(−1), accordingly. Quantum-mechanical (QM) calculations in combination with Bader’s quantum theory of “Atoms in Molecules” (QTAIM) have been performed at the MP2/aug-cc-pVDZ//B3LYP/6-311++G(d,p) level of QM theory in the continuum with ε = 4 under normal conditions.…”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The purpose of this study was to elucidate the molecular mechanism underlying enzymatic hydrolysis of paraoxon by BChE variants using hybrid quantum mechanical/molecular mechanical (QM/MM) calculations. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The principles behind strong, tunable photoluminescence are quantum mechanical: we present them in simple outline. The major industries racing to develop these materials can offer significant technical guidance to nanomedicine, which could help to custom-design strongly signalling nanoagents specifically for stated clinical applications. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…For each molecular entry, it provides information on the chemical structure, the ligand-binding site, the direction of modulation, the potency, the 3D molecular structure and quantum-mechanical charges as determined by our in-house pipeline. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Current(s) via both proteins are temperature-independent, consistent with quantum mechanical tunneling as dominant transport mechanism. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso