“…Using conservation of energy—a fundamental property of closed classical and quantum mechanical systems—we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a restricted number of samples from ab initio molecular dynamics (AIMD) trajectories. …”
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“…Enzymatic hydrogen tunneling reactions constitute excellent systems in which to validate experimental approaches to this important question, given the inherent temperature independence of quantum mechanical wave function overlap. Herein, we present the application of hydrogen–deuterium exchange coupled to mass spectrometry toward the spatial resolution of protein motions that can be related to an enzyme’s catalytic parameters. …”
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“…However, we show that halogens acting as hydrogen bond acceptors potentially make a more favorable contribution to ligand binding than halogen bonds based on quantum mechanical calculations. In addition, bioinformatics analysis of ligand–protein crystal structures shows the presence of significant numbers of such interactions. …”
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“…Here, we evaluate the performance of a computationally efficient model for inhibitory activity estimation, which is composed only of multipole electrostatic energy and dispersion energy terms that approximate long-range ab initio quantum mechanical interaction energies. We find that computed energies correlate well with inhibitory activity for a compound series with varying substituents targeting two subpockets of the binding site of Trypanosoma brucei pteridine reductase 1. …”
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“…We combine molecular dynamics simulations, quantum mechanical calculations, and pK (a) calculations, to compute the energetics of the complete permeation cycle of an FNT. …”
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“…Such nonlinear optical phenomena, discovered over a half-century ago, have led to a breadth of important applications. Applied to quantum-mechanical signals, however, these phenomena face fundamental challenges that arise from the multimodal nature of the interaction between the electromagnetic fields, such as phase noises and spontaneous Raman scattering. …”
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“…The underlying sorption mechanism was probed using quantum mechanical and molecular dynamics simulations. These computational results reveal that PFOS anions are immobilized in SCU-8 by driving forces including electrostatic interactions, hydrogen bonds, hydrophobic interactions, and van der Waals interactions at different adsorption stages.…”
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“…When electrons are confined in two-dimensional materials, quantum-mechanical transport phenomena and high mobility can be observed. …”
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“…In this work, we examined a mechanism for the reaction of tryptophan chlorination, performed by tryptophan 7-halogenase, by calculating potential energy and free energy surfaces using two different Combined Quantum Mechanical/Molecular Mechanical (QM/MM) methods both employing Density Functional Theory (DFT) for the QM region. …”
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“…The bonding situation and electronic structure is analyzed by quantum mechanical computations, revealing significant π backdonation from the Sb to the Ga atom. …”
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“…In search of new ways to improve catalyst design, the current research focused on using quantum mechanical descriptors to investigate the effect of proline as a catalyst for mechanism and rate of asymmetric aldol reaction. …”
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“…Often, the description of vdW interactions should account for the coupling with pervasive electric fields, stemming from membranes, ionic channels, liquids, or nearby charged functional groups. However, this quantum-mechanical effect has been omitted in atomistic simulations, even in widely employed electronic-structure methods. …”
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“…However, the surprising consequence of a single charge perturbation in the functional modulation of NF-κB is not well understood. Here, we use quantum mechanical calculations and microsecond-long molecular dynamics simulations to explore the free-energy landscapes of the Fe(II) and Fe(III) forms of Pirin. …”
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“…We find that RGO and exfoliated graphene dispersions prepared in the presence of 5 are approximately double the concentration of those made with commercially available PSA, 1. Quantum mechanical and molecular dynamics simulations provide key insights into the behavior of these molecules on the graphene surface. …”
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“…Analysis of signal generating quantum pathways leads to the conclusion that, contrary to the currently prevailing physical picture, the two weakly coupled pigment rings of LH2 share the initial electronic excitation leading to quantum mechanical correlation between the two clearly separate absorption bands. …”
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“…Nuclear Magnetic Resonance (NMR) is an intriguing quantum‐mechanical effect that is used for routine medical diagnostics and chemical analysis alike. …”
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“…Notably, we identified grain boundary reconstructions featuring closed rings at tilt boundaries. Quantum mechanical calculations revealed that boundary reconstruction is energetically allowed and can be generalized into different 2D polymer systems. …”
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“…In strongly correlated systems the strength of Coulomb interactions between electrons, relative to their kinetic energy, plays a central role in determining their emergent quantum mechanical phases. We perform resonant x-ray scattering on Bi(2)Sr(2)CaCu(2)O(8+δ), a prototypical cuprate superconductor, to probe electronic correlations within the CuO(2) plane. …”
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“…Here, we applied near-edge X-ray absorption mass spectrometry and quantum-mechanical restricted active space calculations to investigate the electronic structure of the metal-active site of the isolated cobalt(iii) protoporphyrin IX cation (CoPPIX(+)) and its deexcitation pathways upon resonant absorption at the cobalt L-edge. …”
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“…Structural comparison with dinuclear thiocyanate‐bridged (PN)(2)La(μ‐1,3‐SCN)(2)La(PN)(2) (3) and azide‐bridged (PN)(2)La(μ‐1,3‐N(3))(2)La(PN)(2) (4) complexes indicates that the [SCP](−) coordination mode is mainly governed by electronic, rather than steric factors. Quantum mechanical investigations reveal large contributions of the antibonding π*‐orbital of the [SCP](−) ligand to the LUMO of complex 2, rendering it the ideal precursor for the first functionalization of the [SCP](−) anion. …”
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