“…On the other hand, with the exception of aflatoxin B1 exo-8,9-epoxide, glutathione represents a relatively poor scavenger, whose efficacy could be augmented by [6]-gingerol. Moreover, our quantum mechanical study of the alkylation reactions of chemical carcinogens with [6]-gingerol and glutathione provide valuable insights in the reaction mechanisms and the geometries of the corresponding transition states. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…An exhaustive quantum mechanical calculations on a pharmaceutically critical molecule N-{4-[(4-amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)sulfonyl]phenyl}acetamide have been investigated through the B3LYP/6-31G∗∗ Density Functional and HF/6-31G∗∗ Wave Function techniques. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Non-equilibrium chemical reactions involving two and three particles in a [Formula: see text] are studied classically and quantum-mechanically (by using Wigner functions W). Difficulties related to the non-positivity of W are bypassed. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The impact of co-existing ions on Zn(II) ion sequestration was also studied and it was found that the adsorbent can be used for selective removal of zinc with various ions in the matrix. Quantum mechanical investigations revealed that the Zn(II) ion adsorption on ZnBS1 is more favorable, having higher binding energy (BE) (−178.1 kcal/mol) and ∆H (−169.8), and making tridentate complex with the N and S sites of the chelating ligand. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Noncovalent interactions play a pivotal role in regulating protein conformation, stability and dynamics. Among the quantum mechanical (QM) overlap-based noncovalent interactions, [Formula: see text] is the best understood with studies ranging from small molecules to [Formula: see text]-turns of model proteins such as GB1. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Here, we discuss complementary advances on the theoretical side, which allow for the accurate determination of the charge density of actinide materials from quantum-mechanical simulations in the bulk. In particular, the extension of the Topond software implementing Bader’s quantum theory of atoms in molecules and crystals (QTAIMAC) to f- and g-type basis functions is introduced, which allows for an effective study of lanthanides and actinides in the bulk and in vacuo, on the same grounds. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Sci. 4, 1587–1592] or modelled with theoretical quantum-mechanical methods. The results show the possibilities and limitations of the TAAM method when applied to electron diffraction. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…It has long been a challenge to accurately and efficiently simulate exciton–phonon dynamics in mesoscale photosynthetic systems with a fully quantum mechanical treatment due to extensive computational resources required. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Quantum mechanical/molecular mechanical (QM/MM) calculations were carried out to investigate the mechanisms of the generation, transfer, and regeneration of the DOPA radical for metal-free class Ie ribonucleotide reductase. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The consensus among biological activities, ChemPLP docking score and the binding energies computed at the quantum mechanical level is obviously helpful for identification of oxyresveratrol analogues as a putative anti-inflammatory agent.…”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…[Image: see text] A key step during indirect alchemical free energy simulations using quantum mechanical/molecular mechanical (QM/MM) hybrid potential energy functions is the calculation of the free energy difference ΔA(low→high) between the low level (e.g., pure MM) and the high level of theory (QM/MM). …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Our molecular dynamics simulations coupled with quantum mechanical study demonstrate that mutations of anchor residue phenyl alanine to alanine at the PET binding cleft of cutinase unveiled a distal yet novel binding subsite, which alters the nature of dispersive interaction for PET recognition and binding. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The formation of hydrogen bonds between IgM pentamer and cellulose fibers was corroborated using quantum mechanical calculations with a model cellulose chain and a representative amino acid sequence. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…In the ac signal, the crossover from quantum mechanical tunneling to hopping conduction is an adequate explanation for YAPM under UV irradiation. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Using NMR spectroscopy aided with molecular dynamics (MD) simulation and high-level quantum mechanical calculations, herein we provide the experimental evidence of intermolecular carbon-centered NCIs in solution. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Theultra-high density of conduction electrons and the existence ofelectronic energy bands engendered by the ionic lattice is onlypossible due to quantum mechanical effects. Based on this framework,it is critical to address various challenges that underlie PetaVoltsper meter plasmonics including stable excitation of plasmons whileaccounting for their effects on the ionic lattice and the electronicenergy band structure over femtosecond timescales. …”
Enlace del recurso
Enlace del recurso

“…Hydrogen bonds and stacking interactions are pivotal in biological mechanisms, although their proper characterisation within a molecular complex remains a difficult task. We used quantum mechanical calculations to characterise the complex between caffeine and phenyl-β-D-glucopyranoside, in which several functional groups of the sugar derivative compete with each other to attract caffeine. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Non-equilibrium work switching simulations and Jarzynski’s equation are a reliable method for computing free energy differences, [Formula: see text] , between two levels of theory, such as a pure molecular mechanical (MM) and a quantum mechanical/molecular mechanical (QM/MM) description of a system of interest. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…To understand how, we used hybrid quantum mechanical molecular mechanical calculations to characterize noncovalent interactions applied to each flavin by the protein. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Computational studies demonstrated that compound 18 could be inserted into the original binding site (OBS) of α-glucosidase MAL12 and form multiple hydrophobic interactions with nearby amino acids, with the bromo group playing an essential role in enhancing the binding strength and stability at the OBS of the enzyme based on the quantum mechanical calculations using the fragment molecular orbital method. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso