Chemoinformatics

Code	16022
Year	3
Semester	S2
ECTS Credits	6
Workload	T(30H)/TP(30H)
Scientific area	Chemistry
Entry requirements	-
Learning outcomes	This UC serves as support for other UCs, taught in this course, taught in this course aiming the quantitative data analysis, errors in chemical analysis, understanding and visualization of 3D molecular structures and the optimization methods of chemical processes by simulation. Learn how to use graphic design software to view 3D molecular geometry and understand molecular properties. Learn how to express and analyze experimental data rigorously. Learn how to use the computer simulation in optimization and development of physical and chemical processes. Learn how to use the Internet to get valid and useful scientific information by consulting adequate databases relevant in the context of chemistry.
Syllabus	1-Molecular structures design Graphical molecular design software Computing 2D and 3D molecular structures with Bonding Models Theory Computational molecular graphical design applications 2- Handling chemical data Expression of quantitative data Analysis and error handling Graphical methods for data handling Regression analysis and data fitting 3-Computer simulation and optimization Computer simulation applied to chemical data Simulation of a titration curves Other applications of computational simulation to chemical processes 4- Knowledge management systems The Internet as a valuable resource in scientific research. Management of databases in Chemistry Search online for recent software to chemical data handling Online browsing for practical applications
Main Bibliography	Bibliografia Geral P. W. Atkins, Physical Chemistry, 11ª ed, Oxford, England, (2017) J. A. M. Simões, e outros, “Guia do laboratório de Química e Bioquímica”, Lidel, 3ª Edição, (2017) T. W. Graham Solomons, “Química Orgânica”, Vol. 1 e 2, 12ª ed., LTC Livros Técnicos e Científicos Editora S. A.: Rio de Janeiro, (2018) Bibliografia específica G. H. Grant, W. G. Richards "Computational Chemistry" Oxford (1995) A. R. Leach "Molecular Modelling Principles and Applications" Addison Wesley Longman (1996) F. Jensen "Introduction to Computational Chemistry", 3rd ed., John Wiley & Sons (2017) N. H. Morgon, “Computação em Química Teórica: Informações Técnicas”, Química Nova (2001) A. M. Ramalho, M. J. M. Curto “ Fontes de Informação em Ciência e Tecnologia: Química e Tecnologia Química”, LNETI, Lisboa, (1986)
Language	Portuguese. Tutorial support is available in English.