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Soule`re, Laurent – Journal of Chemical Education, 2021
We report a molecular modeling study for undergraduate students aimed at carrying out an analysis of small molecules using a systematic conformational search with VEGA ZZ, a freely available software program. Conformational analyses were performed using a systematic search based on variations of torsion angles. First, the conformations of n-butane…
Descriptors: Computer Assisted Instruction, Computer Software, Open Source Technology, Undergraduate Students
Ragno, Rino; Esposito, Valeria; Di Mario, Martina; Masiello, Stefano; Viscovo, Marco; Cramer, Richard D. – Journal of Chemical Education, 2020
The increasing use of information technology in the discovery of new molecular entities encourages the use of modern molecular-modeling tools to help teach important concepts of drug design to chemistry and pharmacy undergraduate students. In particular, statistical models such as quantitative structure--activity relationships (QSAR)--often as its…
Descriptors: Chemistry, Computer Uses in Education, Pharmaceutical Education, Graduate Students
Rodrigues, João P. G. L. M.; Melquiond, Adrien S. J.; Bonvin, Alexandre M. J. J. – Biochemistry and Molecular Biology Education, 2016
Molecular modelling and simulations are nowadays an integral part of research in areas ranging from physics to chemistry to structural biology, as well as pharmaceutical drug design. This popularity is due to the development of high-performance hardware and of accurate and efficient molecular mechanics algorithms by the scientific community. These…
Descriptors: Molecular Structure, Hands on Science, Undergraduate Students, Open Source Technology