Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening

Nature Communications

Volumn 6, Issue , 2015, Pages

  Neumann, M A ^a   Van De Streek, J ^b   Fabbiani, F P A ^c   Hidber, P ^d   Grassmann, O ^d  

^a Avant garde Materials Simulation Deutschland GmbH ^*  (Germany)

^b UNIVERSITY OF COPENHAGEN   (Denmark)

^c UNIVERSITY OF GÖTTINGEN   (Germany)

^d F HOFFMANN LA ROCHE LTD   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

DALCETRAPIB; THIOL DERIVATIVE;

CRYSTAL CHEMISTRY; CRYSTAL STRUCTURE; CRYSTALLIZATION; DRUG; DRUG DEVELOPMENT; HIGH PRESSURE; PHYSICOCHEMICAL PROPERTY; PRESSURE EFFECT; SILICON;

AB INITIO CALCULATION; ARTICLE; COMPUTER MODEL; CRYSTAL STRUCTURE; CRYSTALLIZATION; DENSITY FUNCTIONAL THEORY; DRUG SCREENING; DRUG STABILITY; MOLECULAR DYNAMICS; PHYSICAL CHEMISTRY; PREDICTION; PRESSURE; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION;

COMPUTER SIMULATION; CRYSTALLIZATION; MODELS, CHEMICAL; PRESSURE; SULFHYDRYL COMPOUNDS;

EID: 84937894276     PISSN: None     EISSN: 20411723     Source Type: Journal    
DOI: 10.1038/ncomms8793     Document Type: Article

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