Bringing Experiment and Simulation Together in Crystal Structure Prediction

Cvetkovski, Aleksandar (2023) Bringing Experiment and Simulation Together in Crystal Structure Prediction. [Project] (In Press)

Text (Project COST CA 22107) Action CA22107 - COST_project__Cvetkovski.pdf - Presentation Download (164kB)

Abstract

How accurate are experimental data and computational results? Can computational outcomes increase experimental accuracy? This COST proposal touches upon the basis of scientific observation and will improve accurate design and quality control. For example, it is of major importance that a drug formulation remains within its specifications up to the expiration date; therefore, the physical and chemical stability profiles of active pharmaceutical ingredients (API) are drawn up. One key concern is structural polymorphism (Figure 1) as only one crystal structure is the most stable. Examples including rotigotine1 and ritonavir2 demonstrate that the sudden appearance of an unknown, more stable poly­morph in drug formulations can have serious societal and financial consequences. A survey of polymorph screening results from two pharmaceutical companies reveals that the majority of drug molecules exhibits polymorphism.3 The fact that many organic molecules can crystallise as salts, co-crystals, solvates and mixtures thereof only increases the complexity of the problem. Besides being critical for pharmaceutical formulations, the stability of crystalline molecular materials is also essential for manufacturing and performance of dyes, explosives, agrochemicals, and other functional materials.

Item Type:	Project
Subjects:	Medical and Health Sciences > Basic medicine Engineering and Technology > Chemical engineering Natural sciences > Chemical sciences
Divisions:	Faculty of Medical Science
Depositing User:	Aleksandar Cvetkovski
Date Deposited:	27 Sep 2024 08:39
Last Modified:	27 Sep 2024 08:39
URI:	https://eprints.ugd.edu.mk/id/eprint/34716

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