1. General references to molecular mechanics: (a) Allinger N (2010) Perhaps the most authoritative, yet delightfully casual and a good read. In: Molecular structure, understanding steric and electronic effects from molecular mechanics. Wiley, Hoboken; (b) Leach AR (1996) Chapter 3. In: Molecular modelling, principles and applications. Addison Wesley Longman, Essex (UK); (c) Rappe AK, Casewit CL (1997) Molecular mechanics across chemistry. University Science Books, Sausalito; (d) Allinger NL (1976) Calculation of molecular structures and energy by force methods. Advances in Physical Organic Chemistry, 13, Gold V, Bethell D(eds), Academic Press, New York; (e) Clark T (1985) A handbook of computational chemistry. Wiley, New York; (f) Levine IN (2014) Quantum chemistry, 7th edn. Prentice Hall, Engelwood Cliffs. section 17.5; (g) Issue No. 7 of Chem. Rev., 1993, 93; (h) Pettersson I, Liljefors T (1996) Reviews in computational chemistry. In: Conformational energies. 9; (I) Landis CR, Root DM, Cleveland T (1995) Reviews in computational chemistry. In: Inorganic and organometallic compounds. 6; (j) Bowen JP, Allinger NL (1991) Reviews in computational chemistry. In: Parameterization. 2; (k)Karplus M (2014) Accounts of early work on molecular mechanics and molecular dynamics, and their application to biological molecules and reactions. Angew Chem, Int Ed Engl 53:9992; Levitt M (2014) Angew Chem, Int Ed Engl 53:10006; Warshel A (2014) Angew Chem, Int Ed Engl 53:10020
2. MM history: (a) References 1; (b) Engler EM, Andose JD, von R Schleyer P (1973) J Am Chem Soc 95:8005 and references therein; (c) Molecular mechanics up to the end of 1967 is reviewed in detail in: Williams JE, Stang PJ, von R Schleyer P (1968) Annu Rev Phys Chem 19:531
3. (a) Westheimer FH, Mayer JE (1946) J Chem Phys 14:733; (b) Hill TL (1946) J Chem Phys 14:465; (c) Dostrovsky I, Hughes ED, Ingold CK (1946) J Chem Soc 173; (d) Westheimer FH (1947) J Chem Phys 15:252
4. (a) Ma B, Lii JH, Chen K, Allinger NL (1997) J Am Chem Soc 119:2570 and references therein; (b) In an MM4 study of amines, agreement with experiment was generally good: Chen KH, Lii JH, Allinger NJ (2007) J Comp Chem 28:2391; (c) Five papers, using MM4, on Alcohols, ethers, carbohydrates, and related compounds, J Comp Chem, 2003, 24; Allinger NL, Chen KH, Lii JH, Durkin KA, 1447; Lii JH, Chen KH, Durkin A, Allinger NL, 1473; Lii JH, Chen KH, Grindley TB, Allinger NL, 1490; Lii JH, Chen KH, Allinger NL, 1504; J Phys Chem A, 2004, 108, Lii JH, Chen KH, Allinger NL, 3006
5. (a) Information on and references to molecular mechanics programs may be found in references 1; (b) For papers on the popular Merck Molecular Force Field and the MM4 forcefield (and information on some others) see the issue of J Comp Chem, (1996) 17