Subject: Basic medicine
Subject: Chemical engineering
Subject: Chemical sciences
Year: 2023
Type: Project
Type: NonPeerReviewed
Title: Bringing Experiment and Simulation Together in Crystal Structure Prediction
Author: Cvetkovski, Aleksandar
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.
Publisher:
Relation: https://eprints.ugd.edu.mk/34716/
Identifier: oai:eprints.ugd.edu.mk:34716
Identifier: https://eprints.ugd.edu.mk/34716/2/Action%20CA22107%20-%20COST_project__Cvetkovski.pdfIdentifier: Cvetkovski, Aleksandar (2023) Bringing Experiment and Simulation Together in Crystal Structure Prediction. [Project] (In Press)
