Results 21 to 30 of about 507,143 (197)

Molecular dynamics of 18-crown-6 complexes with alkali-metal cations and urea: Prediction of their conformations and comparison with data from the cambridge structural database [PDF]

, 1993
Complexes of 18-crown-6 with alkali-metal cations (Na+, K+, and Rb+), urea, and the uncomplexed crown ether were studied in vacuo with the molecular dynamics method. Conformational data from these calculations (simulation times in the range from 6-15 ns)
Briels, W.J., Feil, D., Harkema, S., Leuwerink, F.T.H.   +3 more
core   +3 more sources

A citation analysis of the Cambridge Crystallographic Data Centre [PDF]

, 2001
Citation analysis has been widely used to quantify the influence of research articles on the development of science. This paper reports a citation analysis of ten highly cited papers associated with the Cambridge Crystallographic Data Centre (CCDC ...
Allen, F.H., Redman, J., Taylor, R., Willett, P.   +3 more
core   +2 more sources

Supramolecular Association via Hg···S Secondary-Bonding Interactions in Crystals of Organomercury(II) Species: A Survey of the Cambridge Structure Database

Crystals, 2023
The Cambridge Structural Database has been surveyed for crystals featuring organo-Hg···S secondary-bonding interactions within supramolecular aggregates.
Edward R. T. Tiekink
doaj   +1 more source

Space group Cc: an update [PDF]

, 2004
A recent survey of the Cambridge Structural Database, CSD [Allen (2002). Acta Cryst. B58, 380-388], shows that the percentage of incorrect assignments of the space group Cc has remained at about 10% since the last survey in ...
Marsh, Richard E.
core   +2 more sources

Knowledge-Based Conformer Generation Using the Cambridge Structural Database [PDF]

Journal of Chemical Information and Modeling, 2018
Fast generation of plausible molecular conformations is central to molecular modeling. This paper presents an approach to conformer generation that makes extensive use of the information available in the Cambridge Structural Database. By using geometric distributions derived from the Cambridge Structural Database, it is possible to create biologically ...
Jason C. Cole, Oliver Korb, Patrick McCabe, Murray G. Read, Robin Taylor   +4 more
openaire   +2 more sources

Space-group changes: a revision to a revision [PDF]

, 2001
The space group for the entry under the reference codes FEBMUU and FEBMUU01 in the Cambridge Structural Database (1992) should be further corrected to space group C2/c rather than P1(FEBMUU) or C2(FEBMUU01)
Marsh, Richard E., Sparks, Robert A.
core   +1 more source

Kryptoracemic compound hunting and frequency in the Cambridge Structural Database [PDF]

CrystEngComm, 2020
Determination of kryptoracemic compound frequency in the Cambridge Structural Database using CCDC Python API script.
Clevers, Simon, Coquerel, Gérard
openaire   +3 more sources

Data to knowledge: how to get meaning from your result

IUCrJ, 2015
Structural and functional studies require the development of sophisticated `Big Data' technologies and software to increase the knowledge derived and ensure reproducibility of the data.
Helen M. Berman, Margaret J. Gabanyi, Colin R. Groom, John E. Johnson, Garib N. Murshudov, Robert A. Nicholls, Vijay Reddy, Torsten Schwede, Matthew D. Zimmerman, John Westbrook, Wladek Minor   +10 more
doaj   +1 more source

On modelling disordered crystal structures through restraints from molecule-in-cluster computations, and distinguishing static and dynamic disorder

IUCrJ, 2021
Distinguishing disorder into static and dynamic based on multi-temperature X-ray or neutron diffraction experiments is the current state of the art, but is only descriptive, not predictive.
Birger Dittrich
doaj   +1 more source

Improved crystal structure solution from powder diffraction data by the use of conformational information [PDF]

, 2017
The effect of introducing conformational information to the DASH implementation of crystal structure determination from powder diffraction data is investigated using 51 crystal structures, with the aim of allowing increasingly complex crystal structures ...
Adrian C. Williams, Allen, Bauer, Bekö, Borea, Bortolotti, Boultif, Bruno, Bruno, Burley, Burley, Bushmarinov, Carpy, Chernyshev, Chernyshev, Cole, David, David, DiMaio, Dinnebier, Donaldson, Dorokhov, Elena A. Kabova, Fernandes, Fernandes, Fernandes, Florence, Florence, Florence, Freer, Gadret, Griffin, Groom, Helmholdt, Ivashevskaya, Jason C. Cole, Johnston, Kennedy, Kenneth Shankland, Kojicprodic, Lefebvre, Llinàs, Maccaroni, Macrae, Majumder, Middleton, Nishibori, Noguchi, Nowell, Oliver Korb, Rukiah, Scapin, Shankland, Shin, Sorrenti, Streek, Yatsenko   +56 more
core   +1 more source