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

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Chemistry for Sustainable Development in Africa

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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References

  1. Macquer P J (1766) Dictionnaire de Chymie. Paris

    Google Scholar 

  2. Dirac PAM (1929) Quantum mechanics of many-electron systems. Proc. Roy. Soc A123:714–733

    Google Scholar 

  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

    Google Scholar 

  4. Bushelyev SN, Stepanov NF (1989) Elektronnaya struktura y biologhicheskaya aktivnost molecul. Khimiya Snanye, Moscow

    Google Scholar 

  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

    Google Scholar 

  6. Gillom RD (1989) Semiempirical and ab initio calculations of charged species used in the physical organic chemistry course. J Chem Ed 66(1):47–50

    Article  Google Scholar 

  7. Canales C, Egan L, Zimmer M (1992) Molecular modelling as an inorganic chemistry exercise. J Chem Ed 69(1):21–22

    Article  CAS  Google Scholar 

  8. Casanova J (1993) Computer based molecular modelling in the curriculum. J Chem Ed 70(11):904–909

    Article  CAS  Google Scholar 

  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):116–119

    Article  CAS  Google Scholar 

  10. Lipkowitz KB, Pearl GM, Robertson DH, Schults FA (1996) Computational chemistry for the inorganic curriculum. J Chem Ed 73(2):105–107

    Article  CAS  Google Scholar 

  11. Lundell J, Aksela M, University of Helsinki, Finland. Private correspondence

    Google Scholar 

  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

    Google Scholar 

  13. Mammino L (2003) Interfaces between theoretical chemistry and environmental chemistry. 5th TCWA and ESAECW, Dar es Salaam (Tanzania), 1–5 December

    Google Scholar 

  14. Mammino L (1993) Significance and perspectives of applied quantum chemistry. Int J BioChemiPhys 2(1&2):158–160

    CAS  Google Scholar 

  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

    Google Scholar 

  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 22:573–578

    Article  CAS  Google Scholar 

  17. Mitscher LA, Park VH, Clark D, Beal JL (1980) Antimicrobial agents from higher plants. J Nat Prod 43:259–265

    Article  CAS  Google Scholar 

  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

    Google Scholar 

  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

    Google Scholar 

  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

    Google Scholar 

  21. Mammino L (1995) Teaching/learning theoretical chemistry at undergraduate level. Southern Africa J Math Sc Educ 2(1&2):69–88

    Google Scholar 

  22. Mammino L (2005) Method-related aspects in an introductory theoretical chemistry course. J Mol Struct (Theochem) 729:39–45

    Article  CAS  Google Scholar 

  23. Mammino L (1995) The teaching of theoretical chemistry in African universities: problems and perspectives. First TCWA, Nairobi (Kenya) 20–24 February

    Google Scholar 

  24. Mammino L (1996) Computational chemistry in research and in education. Second TCWA, Nairobi (Kenya) 25–29 August

    Google Scholar 

  25. Mammino L (1998) Theoretical chemistry in the chemistry curriculum. Third TCWA and ESAECW, Nairobi (Kenya) 2–6 November

    Google Scholar 

  26. Mammino L (1998) Exploring new approaches to the teaching of theoretical chemistry. Third TCWA and ESAECW, Nairobi, Kenya, 2–6 November

    Google Scholar 

  27. Mammino L (1998) Theoretical chemistry courses and interactive teaching. 15th ICCE, Cairo, (Egypt), 9–14 August

    Google Scholar 

  28. Mammino L (1998) Enseñanza interactiva en cursos de química teorica. ALDEQ 11:275–278

    Google Scholar 

  29. Mammino L (2000) Making mathematics student-friendly in theoretical chemistry courses. 16th ICCE. Budapest (Hungary), 5–10 August

    Google Scholar 

  30. Mammino L (2003) Addressing the abstractness perception in theoretical chemistry courses. J Mol Struct (Theochem) 621:27–36

    Article  CAS  Google Scholar 

  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

    Google Scholar 

  32. Mammino L (2004) Mentioning fuzzy logic in theoretical chemistry courses: motivations and extent. J Mol Struct (Theochem) 709:231–238

    Article  CAS  Google Scholar 

  33. Mammino L (2006) The recent history of theoretical chemistry presented from a method-related perspective. J Mol Struct (Theochem) 769(1–3):61–68

    Article  CAS  Google Scholar 

  34. Leach RA (2001) Molecular Modelling: Principles and Applications. Pearson Prentice Hall

    Google Scholar 

  35. Mammino L, Kabanda MM (2006) Semiempirical methods as introduction to computational chemistry. 18th ICCE. Seoul (Korea), 12–18 August

    Google Scholar 

  36. Mammino L, Khanra A (1995) Mobile teaching in theoretical chemistry: a proposal. First TCWA, Nairobi, Kenya, 20–24 February

    Google Scholar 

  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) 805:39–52

    Article  CAS  Google Scholar 

  38. Mammino L, Kabanda MM (2008) A computational study of the interactions of the phloroglucinol molecule with water. J Mol Struct (Theochem) 852:36–45

    Article  CAS  Google Scholar 

  39. Mammino L, Kabanda MM (2008) A computational study of the interactions of the caespitate molecule with water. Int J Quant Chem 108:1772–1791

    Article  CAS  Google Scholar 

  40. Mammino L, Kabanda MM (2009) A study of the intramolecular hydrogen bond in acylphloroglucinols. J Mol Struct (Theochem) 901:210–219

    Article  CAS  Google Scholar 

  41. Mammino L (2009) Could geometry considerations help take into account solute-solvent hydrogen bonding in continuum solvation models? Chem Phys Lett 473:354–357

    Article  CAS  Google Scholar 

  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):15064–15077

    Article  CAS  Google Scholar 

  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):595–623

    Article  CAS  Google Scholar 

  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

    Google Scholar 

  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

    Google Scholar 

  46. Mammino L, Kabanda MM. (2006) Interactions of the phloroglucinol molecule with water molecules. XXXII QUITEL, Côtes de Carthage, Tunisie, 1–6 September

    Google Scholar 

  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

    Google Scholar 

  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

    Google Scholar 

  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

    Google Scholar 

  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

    Google Scholar 

  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

    Google Scholar 

  52. Mammino L, Kabanda MM (2008) Computational study of acylphloroglucinols—a promising class of biologically active compounds. WATOC 2008, Sydney (Australia), 14–19 September

    Google Scholar 

  53. Mammino L, Kabanda MM (2009) A study of the intramolecular hydrogen bond characterising acylphloroglucinols. 13th ICQC, Helsinki (Finland), 22–27 June

    Google Scholar 

  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

    Google Scholar 

  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

    Google Scholar 

  56. Kabanda MM (2007) A Computational Study of the Caespitate Molecule. University of Venda, South Africa, Thesis for the M.Sc Degree

    Google Scholar 

  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

    Google Scholar 

  58. Mathekga ADM, Meyer JJM, Horn MM, Drewes SE (2000) An acylated phloroglucinol with antimicrobial properties from Helychrisum caespititium. Phytochem 53:93–96

    Article  CAS  Google Scholar 

  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

    Google Scholar 

  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

    CAS  Google Scholar 

  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

    Google Scholar 

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Mammino, L. (2013). Promoting the Development of Computational Chemistry Research: Motivations, Challenges, Options and Perspectives. In: Gurib-Fakim, A., Eloff, J. (eds) Chemistry for Sustainable Development in Africa. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-29642-0_6

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