Results 91 to 100 of about 507,143 (197)

The prediction of single-molecule magnet properties via deep learning

IUCrJ
This paper uses deep learning to present a proof-of-concept for data-driven chemistry in single-molecule magnets (SMMs). Previous discussions within SMM research have proposed links between molecular structures (crystal structures) and single-molecule ...
Yuji Takiguchi, Daisuke Nakane, Takashiro Akitsu   +2 more
doaj   +1 more source

Chalcogen ‘like-like’ Interactions Involving Trisulphide and Triselenide Compounds: A Combined CSD and Ab Initio Study

Molecules, 2018
In this manuscript, we combined a search in the Cambridge Structural Database (CSD) and ab initio calculations (RI-MP2/def2-TZVPD level of theory) to analyze the ability of trisulphide and triselenide moieties to establish chalcogen ‘like-like ...
Antonio Bauzá, Antonio Frontera
doaj   +1 more source

A survey of thermal expansion coefficients for organic molecular crystals in the Cambridge Structural Database. [PDF]

Acta Crystallogr B Struct Sci Cryst Eng Mater, 2021
Bond AD.
europepmc   +1 more source

Structural flexibility of halogen bonds showed in a single-crystal-to-single-crystal [2+2] photodimerization

IUCrJ, 2018
Halogen bonds have emerged as noncovalent forces that govern the assembly of molecules in organic solids with a degree of reliability akin to hydrogen bonds.
Michael A. Sinnwell, Jared N. Blad, Logan R. Thomas, Leonard R. MacGillivray   +3 more
doaj   +1 more source

Stacking interactions in the crystal structures of mixed ligand square-pyramidal copper(ii) complexes with aromatic 1,10-phenanthroline or 2,2´-bipyridine ligands and acetylacetonate

Moldavian Journal of the Physical Sciences, 2016
Four novel mononuclear square-pyramidal complexes with composition [Cu(acac)(phen)(DMF)]BF4 (1), [Cu(acac)(phen)(H2O)]BF4 (2), [Cu(acac)(phen)(NO3)]MeOH (3) and [Cu(acac)(phen)Cl]MeOH (4), (phen = phenanthroline and acac = acetylacetonate) have been ...
Melnic, Elena
doaj  

(How) does 1,3,5-triethylbenzene scaffolding work? Analyzing the abilities of 1,3,5-triethylbenzene- and 1,3,5-trimethylbenzene-based scaffolds to preorganize the binding elements of supramolecular hosts and to improve binding of targets

Beilstein Journal of Organic Chemistry, 2012
1,3,5-triethylbenzenes have been widely used as supramolecular templates to organize molecular-recognition elements. It is believed that the steric-gearing effect of the 1,3,5-triethylbenzene template directs the binding elements toward the same face of ...
Xing Wang, Fraser Hof
doaj   +1 more source

Just below the surface: developing knowledge management systems using the paradigm of the noetic prism [PDF]

, 2004
In this paper we examine how the principles embodied in the paradigm of the noetic prism can illuminate the construction of knowledge management systems.
Gammack, J., Hobbs, V.J., Pigott, D.
core   +1 more source

Investigations of the systematics of crystal packing using the Cambridge Structural Database

Journal of Research of the National Institute of Standards and Technology, 1996
Several studies that used the Cambridge Structural Database to elucidate principles of packing in molecular crystals are described. Some possible sources of bias in the statistical distributions are discussed.
openaire   +2 more sources

Supramolecular assembly of novel achatin structurally similar peptide as potential G protein-coupled receptors anticancer ligands: focus on its pseudo-macrocycle nature

Royal Society Open Science
This study presents the synthesis and comprehensive characterization of a novel, modified ultra-short peptide, Ac-Phe-Aib-Deg-OH (N-acetyl-L-phenylalanyl-α-aminoisobutyryl-α,α-diethylglycine), (1), highlighting its potential as an anticancer ligand for G
Joanna Bojarska, Martin Breza, Ingrid Jelemenska, Izabela Madura, Sepideh Jafari, Krzysztof Kaczmarek, Zyta Ziora, Wojciech Wolf   +7 more
doaj   +1 more source

PRED-CLASS: cascading neural networks for generalized protein classification and genome-wide applications

, 2001
A cascading system of hierarchical, artificial neural networks (named PRED-CLASS) is presented for the generalized classification of proteins into four distinct classes-transmembrane, fibrous, globular, and mixed-from information solely encoded in their ...
Adams, Aloy, Apweiler, Bairoch, Brenner, Fariselli, Fariselli, Finkelstein, Fischer, Hamodrakas, Haykin, Hobohm, Jones, Koehl, Levitt, Minsky, Murzin, Murzin, Murzin, Möeller, Nielsen, Pasquier, Pasquier, Pasquier, Pedersen, Petersen, Rice, Rost, Rost, Rumelhart, Sanchez, Schulz, Stevens, Vlahou, Wallin   +34 more
core   +1 more source