A benchmark for non-covalent interactions in organometallic crystals
Physical Chemistry Chemical Physics, 2022 XTMC43 is a benchmark set to assess computational means to describe cohesive interactions in crystals of transition metal complexes.
José Eduardo Zamudio Díaz Mirón +1 more
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Covalent and Non-Covalent Strategies for the Immobilization of Tobacco Etch Virus (TEV) Protease on Superparamagnetic Nanoparticles [PDF]
, 2019 TEV protease fusion proteins were prepared and immobilized on superparamagnetic nanoparticles (SPIONs). Non-covalent (avidin-biotin) and covalent (HALOtag-chloroalkane) strategies were explored for TEV immobilization.
Tulsi, Patel +5 more
core +1 more source
Thermochemistry of Non-Covalent Ion–Molecule Interactions [PDF]
Mass Spectrometry, 2013 The thermochemistry of non-covalent ion-molecule complexes has been examined by measuring quantitative bond dissociation energies using threshold collision-induced dissociation in guided ion beam tandem mass spectrometers (GIBMS). The methods used are briefly reviewed and several examples of the types of information and insight that can be obtained ...
Armentrout, P. B., Rodgers, M. T.
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Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding [PDF]
, 2019 The Non-Covalent Interactions Atlas project (www.nciatlas.org) aims to cover a wide range of non-covalent interactions with a new generation of benchmark data sets. This paper presents the first two data sets focused on hydrogen bonding: HB375, featuring
Jan Řezáč (8122928), Jan, Řezáč
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Covalent and Non-Covalent Binding Free Energy Calculations for Peptidomimetic Inhibitors of SARS-CoV-2 Main Protease [PDF]
, 2020 COVID-19, the disease caused by the newly discovered coronavirus — SARS-CoV-2, has created global health, social, and economic crisis. At the time of writing (November 12, 2020), there are over 50 million confirmed cases and more than 1 million reported ...
Abd Al-Aziz A., Abu-Saleh +1 more
core +1 more source
A benchmark for non-covalent interactions in solids
The Journal of Chemical Physics, 2012 A benchmark for non-covalent interactions in solids (C21) based on the experimental sublimation enthalpies and geometries of 21 molecular crystals is presented. Thermal and zero-point effects are carefully accounted for and reference lattice energies and thermal pressures are provided, which allow dispersion-corrected density functionals to be assessed
Otero de la Roza, Alberto, Johnson, Erin
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Ab Initio Non-Covalent Crystal Field Theory for Lanthanide Complexes: A Multiconfigurational Non-Orthogonal Group Functions Approach [PDF]
, 2020 We present a non-orthogonal fragment ab initio methodology for the calculation of crystal field energy levels and magnetic properties in lanthanide complexes, implementing a systematic description of non-covalent contributions to metal-ligand bonding ...
MATTEO, PICCARDO, Alessandro, Soncini
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On-the-fly Non-adiabatic Dynamics Simulations of Single-Walled Carbon Nanotubes with Covalent Defects [PDF]
, 2022 Single-walled carbon nanotubes (SWCNTs) with covalent surface defects have been explored recently due to their promise for use in single-photon telecommunication emission and in spintronic applications.
Andrew, Sifain +9 more
core +2 more sources
Non-covalent interaction between polyubiquitin and GTP cyclohydrolase 1 dictates its degradation. [PDF]
PLoS ONE, 2012 GTP cyclohydrolase 1 (GTPCH1) is the rate-limiting enzyme in the de novo synthesis of tetrahydrobiopterin (BH4). GTPCH1 protein degradation has been reported in animal models of several diseases, including diabetes mellitus and hypertension. However, the
Yu Zhao, Huaiping Zhu, Ming-Hui Zou
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Molecules, 2021 A tetramer model was investigated of a remarkably stable iodine-containing supramolecular capsule that was most recently characterized by other authors, who described emergent features of the capsule’s formation.
Jiří Czernek, Jiří Brus
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