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SUMMARY:Can we predict how pharmaceuticals will crystallize?
DTSTART:20180906T161500
DTEND:20180906T171500
DTSTAMP:20260508T174105Z
UID:4fdfba3721ebd00d82c21aaaa13f4df4c5bd001e9368862f4b2e8bae
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Sally Price (University College London\, UK)\nCrystal St
 ructure Prediction (CSP) methods were developed on the assumption that an 
 organic molecule would crystallize in its most stable crystal structure. E
 ven implementing this approach is a challenge to computational chemistry m
 ethods\,[1] as shown by the Cambridge Crystallographic Data Centre’s bli
 nd tests.[2] Polymorphism adds additional challenges\, as this is usually 
 a kinetic phenomenon with metastable polymorphs being unable to transform 
 to the more stable structure in the solid state. CSP is being developed as
  an aid to polymorph screening [3] through calculating the crystal energy 
 landscape\, the set of crystal structures that are thermodynamically plaus
 ible as polymorphs. However\, the crystal energy landscape usually include
 s more crystal structures than known polymorphs\, raising the question as 
 to why more polymorphs are not found.[4] This can be due to the approximat
 ions in the calculations\, particularly the use of lattice energies rather
  than free energies but also the lack of consideration of kinetics. Someti
 mes the prediction of a putative polymorph can allow the design of a speci
 fic experiment to find it\, for example by using an isomorphous crystal of
  another molecule as a template.[5] More commonly\, the crystal energy lan
 dscape can rationalize observations of complex crystallization behavior\, 
 such as the occurrence of disorder [6].Whilst the crystallization behavior
  of some molecules is easily predicted\, many pharmaceuticals and chiral c
 ompounds really challenge our understanding of crystallization and ability
  to model thermodynamics[7].\n\n16ème NCCR MARVEL "Distinguished Lecture"
 \nNCCR MARVEL - Events\n\nSi vous désirez rencontrer la Prof. Price\, veu
 illez contacter Nathalie Jongen.\n\nPublications\n1. Price\, S. L.\, Predi
 cting crystal structures of organic compounds. Chemical Society Reviews 20
 14\, 43 (7)\, 2098-2111.\n2. Reilly\, A. M.\; et 91 al.\, Report on the si
 xth blind test of organic crystal structure prediction methods. Acta Cryst
 allographica Section B 2016\, 72 (4)\, 439-459.\n3. Price\, S. L.\; Braun\
 , D. E.\; Reutzel-Edens\, S. M.\, Can computed crystal energy landscapes h
 elp understand pharmaceutical solids? Chemical Communications 2016\, 52\, 
 7065-7077.\n4. Price\, S. L.\, Why don't we find more polymorphs? Acta Cry
 stallographica Section B - Structural Crystallography and Crystal Chemistr
 y 2013\, 69\, 313-328.\n5. Srirambhatla\, V. K.\; Guo\, R.\; Price\, S. L.
 \; Florence\, A. J.\, Isomorphous template induced crystallisation: a robu
 st method for the targeted crystallisation of computationally predicted me
 tastable polymorphs. Chemical Communications 2016\, 52\, 7384-7386.\n6. Pr
 ice\, L. S.\; McMahon\, J. A.\; Lingireddy\, S. R.\; Lau\, S. F.\; Diseroa
 d\, B. A.\; Price\, S. L.\; Reutzel-Edens\, S. M.\, A molecular picture of
  the problems in ensuring structural purity of tazofelone. Journal of Mole
 cular Structure 2014\, 1078\, 26-42.\n7. Buchholz\, H. K.\; Hylton\, R. K.
 \; Brandenburg\, J. G.\; Seidel-Morgenstern\, A.\; Lorenz\, H.\; Stein\, M
 .\; Price\, S. L.\, Thermochemistry of Racemic and Enantiopure Organic Cry
 stals for Predicting Enantiomer Separation. Crystal Growth & Design 2017\,
  17 (9)\, 4676-4686.\n\n 
LOCATION:MXF 1 https://plan.epfl.ch/?room==MXF%201
STATUS:CONFIRMED
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