Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Kristian Kříž"'
Publikováno v:
The Journal of Physical Chemistry A. 127:3779-3787
Publikováno v:
Journal of Chemical Information and Modeling. 63:412-431
Publikováno v:
Journal of Chemical Theory and Computation. 17:1548-1561
The new R739×5 data set from the Non-Covalent Interactions Atlas series (www.nciatlas.org) focuses on repulsive contacts in molecular complexes, covering organic molecules, sulfur, phosphorus, halogens, and noble gases. Information on the repulsive
Autor:
Kristian Kříž, Jan Řezáč
The SH250×10 dataset presented here extends the Non-Covalent Interactions Atlas database (www.nciatlas.org) to complexes bound by σ-hole interactions – halogen, chalcogen and pnictogen bonds. It comprises 250 complexes where Cl, Br, I, S, Se, P a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3265fec43b6fe72eb20f1541f03f401d
https://doi.org/10.26434/chemrxiv-2022-x72mz
https://doi.org/10.26434/chemrxiv-2022-x72mz
Autor:
Kristian Kříž, Jan Řezáč
Publikováno v:
Journal of Chemical Information and Modeling. 60:1453-1460
The semiempirical quantum mechanical (SQM) methods used in drug design are commonly parametrized and tested on data sets of systems that may not be representative models for drug-biomolecule interactions in terms of both size and chemical composition
Publikováno v:
ChemPhysChem. 19:2540-2548
A chalcogen bond is a nonclassical noncovalent interaction which can stabilise small-molecule crystals as well as protein structures. Here, we systematically explore the stabilising potential of chalcogen bonding in protein-ligand complexes in the Pr
Autor:
Kristian Kříž, Jan Řezáč
Publikováno v:
Journal of chemical information and modeling. 59(1)
An accurate description of solvation effects is of high importance in modeling biomolecular systems. Our main interest is to find an accurate yet efficient solvation model for semiempirical quantum-mechanical methods applicable to large protein-ligan