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An Overview in Support of Continued Research into Phytomedicine: Past, Present, and Future Read chapter Read first chapter

2013 | OriginalPaper | Chapter

Promoting the Development of Computational Chemistry Research: Motivations, Challenges, Options and Perspectives

Author : L. Mammino

Published in: Chemistry for Sustainable Development in Africa

Publisher: Springer Berlin Heidelberg

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Abstract

Computational chemistry is a fast growing area of modern chemistry, capable of interfacing with the other research areas in chemistry and with other sciences involving consideration of substances and materials, and enjoying increasing industrial relevance. Its presence in Sub-Sahara African tertiary institutions is still scarce, mostly because of scarcity of experts. This chapter analyses the current situation, discusses the importance of developing it and the relevance of such development for research and education, outlines its relevance for sustainable development, offers reflections for possible development pathways and a feasibility assessment based on the concrete experience of its recent development, ex novo, in an underprivileged university in South Africa.

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Literature
1.
Macquer P J (1766) Dictionnaire de Chymie. Paris
2.
Dirac PAM (1929) Quantum mechanics of many-electron systems. Proc. Roy. Soc A123:714–733
3.
Tomasi J (1996) Quantum chemistry: the new frontiers. In: Ellinger Y, Defranceschi M (eds) Strategies and applications in quantum chemistry. Kluwer Academic Publishers, Dordrecht, pp 1–30
4.
Bushelyev SN, Stepanov NF (1989) Elektronnaya struktura y biologhicheskaya aktivnost molecul. Khimiya Snanye, Moscow
5.
Schäfer A (2000) Industrial challenges for quantum chemistry. In: Grotendorst J (ed) Modern methods and algorithms of quantum chemistry, John von Neumann Institute for Computing, Jülich, NIC Series, vol. I, 1–5
6.
Gillom RD (1989) Semiempirical and ab initio calculations of charged species used in the physical organic chemistry course. J Chem Ed 66(1):47–50CrossRef
7.
Canales C, Egan L, Zimmer M (1992) Molecular modelling as an inorganic chemistry exercise. J Chem Ed 69(1):21–22CrossRef
8.
Casanova J (1993) Computer based molecular modelling in the curriculum. J Chem Ed 70(11):904–909CrossRef
9.
Delaware DL, Fountain KR (1996) Computational chemistry in the first organic chemistry course. Applications in an active learning situation. J Chem Ed 73(2):116–119CrossRef
10.
Lipkowitz KB, Pearl GM, Robertson DH, Schults FA (1996) Computational chemistry for the inorganic curriculum. J Chem Ed 73(2):105–107CrossRef
11.
Lundell J, Aksela M, University of Helsinki, Finland. Private correspondence
12.
Casavecchia G (2004) La didattica in 3D: come studiare le proteine al computer. IV Conferenza Nazionale sull’insegnamento della chimica, Assisi (Italy), 9–11 December
13.
Mammino L (2003) Interfaces between theoretical chemistry and environmental chemistry. 5th TCWA and ESAECW, Dar es Salaam (Tanzania), 1–5 December
14.
Mammino L (1993) Significance and perspectives of applied quantum chemistry. Int J BioChemiPhys 2(1&2):158–160
15.
Mammino L (2007) Computational chemistry in chemistry and pharmacology research capacity building. An African perspective. In: Proceeding of the 6th TCWA and ESAECW, Windhoek (Namibia), 5–9 December 2005, pp 1–27
16.
Mitscher LA, Gerhart MA, Rao GSR, Khanna I, Veysoglu T, Drake S (1983) A modern look at folkloric use of anti-infective agents. Phytochem 22:573–578CrossRef
17.
Mitscher LA, Park VH, Clark D, Beal JL (1980) Antimicrobial agents from higher plants. J Nat Prod 43:259–265CrossRef
18.
Mitscher LA, Gerhart MA, Rao GS (1984). In Krogsgaard-Larsen P, Brogger Christensen S, Kofod H (eds) Natural Products and Drug Development, Munksgaard, Copenhagen, 193–212
19.
Mammino L (2005). Computational chemistry as part of capacity building in malaria research in the African continent. Fourth MIM Pan-African Malaria conference, Yaoundé (Cameroun), 13–18 November
20.
Mammino L (2009) Teaching physical chemistry in disadvantaged contexts: challenges, strategies and responses. In Gupta-Bhowon M, Jhaumeer-Laulloo S, Li Kam Wah H, Ramasami P (eds.) Chemistry Education in the ICT Age, Springer, Netherlands, 197–223
21.
Mammino L (1995) Teaching/learning theoretical chemistry at undergraduate level. Southern Africa J Math Sc Educ 2(1&2):69–88
22.
Mammino L (2005) Method-related aspects in an introductory theoretical chemistry course. J Mol Struct (Theochem) 729:39–45CrossRef
23.
Mammino L (1995) The teaching of theoretical chemistry in African universities: problems and perspectives. First TCWA, Nairobi (Kenya) 20–24 February
24.
Mammino L (1996) Computational chemistry in research and in education. Second TCWA, Nairobi (Kenya) 25–29 August
25.
Mammino L (1998) Theoretical chemistry in the chemistry curriculum. Third TCWA and ESAECW, Nairobi (Kenya) 2–6 November
26.
Mammino L (1998) Exploring new approaches to the teaching of theoretical chemistry. Third TCWA and ESAECW, Nairobi, Kenya, 2–6 November
27.
Mammino L (1998) Theoretical chemistry courses and interactive teaching. 15th ICCE, Cairo, (Egypt), 9–14 August
28.
Mammino L (1998) Enseñanza interactiva en cursos de química teorica. ALDEQ 11:275–278
29.
Mammino L (2000) Making mathematics student-friendly in theoretical chemistry courses. 16th ICCE. Budapest (Hungary), 5–10 August
30.
Mammino L (2003) Addressing the abstractness perception in theoretical chemistry courses. J Mol Struct (Theochem) 621:27–36CrossRef
31.
Mammino L (2002) Pedagogical significance of the presentation, to students, of the explorations of non-standard orbital basis sets. XXVIII QUITEL, Montevideo (Uruguay), 1–8 September
32.
Mammino L (2004) Mentioning fuzzy logic in theoretical chemistry courses: motivations and extent. J Mol Struct (Theochem) 709:231–238CrossRef
33.
Mammino L (2006) The recent history of theoretical chemistry presented from a method-related perspective. J Mol Struct (Theochem) 769(1–3):61–68CrossRef
34.
Leach RA (2001) Molecular Modelling: Principles and Applications. Pearson Prentice Hall
35.
Mammino L, Kabanda MM (2006) Semiempirical methods as introduction to computational chemistry. 18th ICCE. Seoul (Korea), 12–18 August
36.
Mammino L, Khanra A (1995) Mobile teaching in theoretical chemistry: a proposal. First TCWA, Nairobi, Kenya, 20–24 February
37.
Mammino L, Kabanda MM (2007) Model structures for the study of acylated phloroglucinols and computational study of the caespitate molecule. J Mol Struct (Theochem) 805:39–52CrossRef
38.
Mammino L, Kabanda MM (2008) A computational study of the interactions of the phloroglucinol molecule with water. J Mol Struct (Theochem) 852:36–45CrossRef
39.
Mammino L, Kabanda MM (2008) A computational study of the interactions of the caespitate molecule with water. Int J Quant Chem 108:1772–1791CrossRef
40.
Mammino L, Kabanda MM (2009) A study of the intramolecular hydrogen bond in acylphloroglucinols. J Mol Struct (Theochem) 901:210–219CrossRef
41.
Mammino L (2009) Could geometry considerations help take into account solute-solvent hydrogen bonding in continuum solvation models? Chem Phys Lett 473:354–357CrossRef
42.
Mammino L, Kabanda MM (2009) A computational study of the effects of different solvents on the characteristics of the intramolecular hydrogen bond in acylphloroglucinols. J Phys Chem A 113(52):15064–15077CrossRef
43.
Mammino L, Kabanda MM (2010) A computational study of the carboxylic acid of phloroglucinol in vacuo and in water solution. Int J Quant Chem 110(3):595–623CrossRef
44.
Mammino L, Kabanda MM (2005) A study of intramolecular hydrogen bonding in the caespitate molecule. WATOC 2005, Cape Town (South Africa), 16–21 January
45.
Mammino L, Kabanda MM (2005) Semi-empirical methods for the study of medium-size molecules. Applications to the study of the caespitate molecule, 6th TCWA and ESAECW, Windhoek (Namibia), 5–9 December 2005, pp 28–54
46.
Mammino L, Kabanda MM. (2006) Interactions of the phloroglucinol molecule with water molecules. XXXII QUITEL, Côtes de Carthage, Tunisie, 1–6 September
47.
Mammino L, Kabanda MM (2007) A study of the interactions of the caespitate molecule with water. XXXIII QUITEL, La Habana (Cuba), 17–21 September
48.
Mammino L, Kabanda MM (2007) Level of theory and basis set selection in the study of a medium-size molecule. The case of caespitate. 10 ICCA, Benghazi (Libya), 18–21 November
49.
Mammino L, Kabanda MM (2007) Studying a biologically active molecule computationally: the case of caespitate. 7th TCCA and ESAECC, Victoria Falls, (Zimbabwe), 3–7 December
50.
Kabanda MM, Mammino L (2007) Criteria for the conformational analysis of a highly flexible molecule: the case of caespitate. 7th TCCA & ESAECC, Victoria Falls, (Zimbabwe), 3–7 December
51.
Mammino L, Kabanda MM (2008) Computational study of the carboxylic acid of phloroglucinol in vacuo and in water solution. XXXIV QUITEL, Cetraro (Italy), 3–8 July
52.
Mammino L, Kabanda MM (2008) Computational study of acylphloroglucinols—a promising class of biologically active compounds. WATOC 2008, Sydney (Australia), 14–19 September
53.
Mammino L, Kabanda MM (2009) A study of the intramolecular hydrogen bond characterising acylphloroglucinols. 13th ICQC, Helsinki (Finland), 22–27 June
54.
Mammino L, Kabanda MM (2009) Adducts of acylated phloroglucinols with explicit water molecules: similarities and differences over a sufficiently representative number of different structures. XXXV QUITEL, San Andres (Colombia), 18–22 September
55.
Mammino L, Kabanda MM (2009) Computational study of nodifloridin-A and nodifloridin-B, with highlight of the peculiarities of acylated phloroglucinol derivatives. In: Bulucea CA, Mladenov V, Pop E, Leba M, Mastorakis N (eds) Recent Advances in Biology, Biophysics. WSEAS Press, Bioengineering and Computational Chemistry, pp 58–63
56.
Kabanda MM (2007) A Computational Study of the Caespitate Molecule. University of Venda, South Africa, Thesis for the M.Sc Degree
57.
Mammino L. (2009) Feasibility assessment for the realization and development of malaria-related computational chemistry research in Sub-Sahara African. 5th MIM Pan-African Malaria Conference, Nairobi (Kenya), 2–9 November
58.
Mathekga ADM, Meyer JJM, Horn MM, Drewes SE (2000) An acylated phloroglucinol with antimicrobial properties from Helychrisum caespititium. Phytochem 53:93–96CrossRef
59.
Mathekga ADM. (2001) Antimicrobial Activity of Helichrysum Species and the Isolation of a New Phloroglucinol from Helichrysum Caespititium. Doctoral Thesis at the University of Pretoria
60.
Meyer JJ, Lall N, Mathegka ADM (2002) In vitro inhibition of drug-resistant drug-sensitive strains of Mycobacterium tuberculosis by Helicrysum caespititium. South African J Bot 68:90–93
61.
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2003) GAUSSIAN 03. Gaussian, Inc., Pittsburgh, PA
Metadata
Title
Promoting the Development of Computational Chemistry Research: Motivations, Challenges, Options and Perspectives
Author
L. Mammino
Copyright Year
2013
Publisher
Springer Berlin Heidelberg
Book
Chemistry for Sustainable Development in Africa

Print ISBN: 978-3-642-29641-3

Electronic ISBN: 978-3-642-29642-0

Copyright Year: 2013

DOI
https://doi.org/10.1007/978-3-642-29642-0_6