Results 31 to 40 of about 12,679,354 (288)
The surface site interaction point approach to non-covalent interactions
Chemical Society Reviews, 2022 Non-covalent interactions are described using the SSIPs. Simple rules of thumb for predicting binding constants for any functional group interaction in any solvent are described, as well as general treatments of molecular properties like partition.
Storer, Maria Chiara +1 more
openaire +2 more sources
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
core +1 more source
Alignment of non-covalent interactions at protein-protein interfaces. [PDF]
PLoS ONE, 2008 BACKGROUND: The study and comparison of protein-protein interfaces is essential for the understanding of the mechanisms of interaction between proteins.
Hongbo Zhu +3 more
doaj +1 more source
Cell Reports Physical Science, 2022 Summary: The conformational isomerism originated from the rotation of single bonds significantly affects the properties of conjugated molecules.
Yi Zhang +8 more
doaj +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
openaire +3 more sources
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
Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding
, 2020 The Non-Covalent Interactions Atlas project (www.nciatlas.org) aims to cover a wide range of noncovalent interactions with a new generation of benchmark data sets.
Jan Řezáč (1279317)
core +4 more sources
Engineered non-covalent π interactions as key elements for chiral recognition
Nature Communications, 2022 Non-covalent π interactions have been rarely used as a design element for promoting chemical reactions. Here the authors report a Sharpless asymmetric dihydroxylation (SAD)-based kinetic resolution in which a-priori-designed non-covalent forces play a ...
Ming Yu Jin +6 more
doaj +1 more source
Insights into Non-Covalent Interactions with a Machine-Learned Electron Density [PDF]
, 2019 Chemists continuously harvest the power of non-covalent interactions to control phenomena in both the micro- and macroscopic worlds. From the quantum chemical perspective, the strategies essentially rely upon an in-depth understanding of the physical ...
Andrea, Grisafi +4 more
core +2 more sources
Non-conventional interactions of N3 inhibitor with the main protease of SARS-CoV and SARS-CoV-2
Computational and Structural Biotechnology Journal, 2021 The extensive spread of COVID-19 in every continent shows that SARS-CoV-2 virus has a higher transmission rate than SARS-CoV virus which emerged in 2002. This results in a global pandemic that is difficult to control.
Ponciano García-Gutiérrez +5 more
doaj +1 more source