Browse by UCL people
Group by: Type | Date
Number of items: 5.
Article
Iuzzolino, L;
McCabe, P;
Price, SL;
Brandenburg, JG;
(2018)
Crystal structure prediction of flexible pharmaceutical-like molecules: Density functional tight-binding as an intermediate optimization method and for free energy estimation.
Faraday Discussions
, 211
pp. 275-296.
10.1039/C8FD00010G.
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Lucaioli, P;
Nauha, E;
Gimondi, I;
Price, LS;
Guo, R;
Iuzzolino, L;
Singh, I;
... Blagden, N; + view all
(2018)
Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph prediction.
CrystEngComm
, 20
(28)
pp. 3971-3977.
10.1039/C8CE00625C.
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Price, SL;
Iuzzolino, L;
Reilly, AM;
McCabe, P;
(2017)
Use of Crystal Structure Informatics for Defining the Conformational Space Needed for Predicting Crystal Structures of Pharmaceutical Molecules.
Journal of Chemical Theory and Computation
, 13
(10)
pp. 5163-5171.
10.1021/acs.jctc.7b00623.
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Reilly, AM;
Cooper, RI;
Adjiman, CS;
Bhattacharya, S;
Boese, AD;
Brandenburg, JG;
Bygrave, PJ;
... Groom, CR; + view all
(2016)
Report on the sixth blind test of organic crystal structure prediction methods.
Acta Crystallographica Section B: Structural Science Crystal Engineering And Materials
, B72
(4)
pp. 439-459.
10.1107/S2052520616007447.
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Thesis
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Iuzzolino, Luca;
(2018)
Expanding crystal structure prediction to larger and more flexible molecules of pharmaceutical interest.
Doctoral thesis (Eng.D), UCL (University College London).
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