Constantinos C Pantelides
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Explore the profile of Constantinos C Pantelides including associated specialties, affiliations and a list of published articles.
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15
Citations
317
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Recent Articles
1.
Sugden I, Bowskill D, Tan B, Zhang Y, Adjiman C, Pantelides C
Acta Crystallogr B Struct Sci Cryst Eng Mater
. 2025 Jan;
81(Pt 1):114-127.
PMID: 39874186
We present an approach to reduce this computational cost substantially, based on the partitioning of the molecule into geometrically separated torsional groups, with the dependence of the intramolecular energy and...
2.
Hunnisett L, Nyman J, Francia N, Abraham N, Adjiman C, Aitipamula S, et al.
Acta Crystallogr B Struct Sci Cryst Eng Mater
. 2024 Oct;
PMID: 39405196
A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper...
3.
Sugden I, Braun D, Bowskill D, Adjiman C, Pantelides C
Cryst Growth Des
. 2022 Aug;
22(7):4513-4527.
PMID: 35915670
Controlling the physical properties of solid forms for active pharmaceutical ingredients (APIs) through cocrystallization is an important part of drug product development. However, it is difficult to know which coformers...
4.
Beran G, Sugden I, Greenwell C, Bowskill D, Pantelides C, Adjiman C
Chem Sci
. 2022 Feb;
13(5):1288-1297.
PMID: 35222912
With 12 crystal forms, 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecabonitrile (a.k.a. ROY) holds the current record for the largest number of fully characterized organic crystal polymorphs. Four of these polymorph structures have been reported since...
5.
Bowskill D, Sugden I, Konstantinopoulos S, Adjiman C, Pantelides C
Annu Rev Chem Biomol Eng
. 2021 Mar;
12:593-623.
PMID: 33770462
The prediction of the crystal structures that a given organic molecule is likely to form is an important theoretical problem of significant interest for the pharmaceutical and agrochemical industries, among...
6.
Sugden I, Adjiman C, Pantelides C
Acta Crystallogr B Struct Sci Cryst Eng Mater
. 2020 Aug;
75(Pt 3):423-433.
PMID: 32830664
The application of crystal structure prediction (CSP) to industrially relevant molecules requires the handling of increasingly large and flexible compounds. A revised model for the effect of molecular flexibility on...
7.
Gatsiou C, Adjiman C, Pantelides C
Faraday Discuss
. 2018 Aug;
211(0):297-323.
PMID: 30094433
In lattice energy models that combine ab initio and empirical components, it is important to ensure consistency between these components so that meaningful quantitative results are obtained. A method for...
8.
Sugden I, Adjiman C, Pantelides C
Acta Crystallogr B Struct Sci Cryst Eng Mater
. 2016 Dec;
72(Pt 6):864-874.
PMID: 27910837
The global search stage of crystal structure prediction (CSP) methods requires a fine balance between accuracy and computational cost, particularly for the study of large flexible molecules. A major improvement...
9.
Reilly A, Cooper R, Adjiman C, Bhattacharya S, Daniel Boese A, Brandenburg J, et al.
Acta Crystallogr B Struct Sci Cryst Eng Mater
. 2016 Aug;
72(Pt 4):439-59.
PMID: 27484368
The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride...
10.
Karamertzanis P, Kazantsev A, Issa N, Welch G, Adjiman C, Pantelides C, et al.
J Chem Theory Comput
. 2015 Nov;
5(5):1432-48.
PMID: 26609729
We report a multistage lattice energy minimization methodology for generating stable packing arrangements of cocrystals containing flexible molecules. In the first approximation, the intermolecular electrostatic interactions are modeled with atomic...