1. "Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions", D. Feller and E.R. Davidson, Reviews in Computational Chemistry, vol. 1, VCH, New York, 1990, pp. 1-43.

Overview of MINDO/3, MNDO, AM1, PM3:

2. "MOPAC: A Semiempirical Molecular Orbital Program", J.J.P. Stewart, J. Computer-Aided Molec. Design, 4, 1-105 (1990).

A Caveat: Different Basis Sets Can Predict Different Minima in the Potential Energy Surface:

3. "Basis Set Influence in Ab Initio Calculations: The Case of 2-Aminoethanol and N-formylproline amide", A.-M. Kelterer, M. Ramek, R.F. Frey, M. Cao, and L. Schäfer, J. Molec. Struct. (Theochem), 310, 45-53 (1994).

An Example of How MNDO Can Be Used to Determine Transition State Structures and Reaction Mechanisms:

4. "Mechanism of Lithium Dialkylamide-Mediated Ketone and Imine Deprotonations: An MNDO Study of Monomer and Open Dimer Pathways", F.E. Romsberg and D.B. Collum, J. Am. Chem. Soc., 117, 2166-2178 (1995).

More on How to Calculate Potential Energy Surfaces:

5. "Computing Reaction Pathways on Molecular Potential Energy Surfaces", M.L. McKee and M. Page, Reviews in Computational Chemistry, vol. 4, VCH, New York, 1993, pp. 35-65.

For an overview, see:

6.Quantum Chemistry of Organic Compounds, Mechanisms of Reactions, V.I. Minkin, B. Ya. Simkin, and R.M. Minyaev, Springer-Verlag, New York, 1990, pp. 88-105

The Hartree Fock Self-Consistent Reaction Field Technique:

7. "Solvent Effects.1. Mediation of Electrostatic Effects by Solvent", M.W. Wong, M.J. Frisch, and K.B. Wiberg, J. Am. Chem. Soc., 113, 4776-4782 (1991).

The AM1-SM2 and PM3-SM3 Solvation Models:

8. "AM1-SM2 and PM3-SM3 Parameterized SCF Solvation Models for Free Energies in Aqueous Solution", C.J. Cramer and D.G. Truhlar, J. Computer-Aided Mol. Design, 6, 629-666 (1992).

9. "Ab Initio Rotational Barriers and Solvation Free Energies of Fluorinated Dimethyl Ethers ", R.A. Buono, R.J. Zauhar, and C.A. Venanzi, J. Mol. Struct. (Theochem), 370, 97-133 (1996).

An Example of How Inclusion of Solvent is Important to Understanding Reaction Mechanisms:

10. "Computer Modeling of Phenyl Acetate Hydrolysis in Water and in Reaction with ß-Cyclodextrin: Molecular Orbital Calculations with the Semiempirical AM1 Method and the Langevin Dipole Solvent Model", V.B. Luzhkov and C.A. Venanzi, J. Phys. Chem., 99, 2312-2323 (1995).

Use of the AM1-SM2 Method for Modeling Catfish Taste

11. "Computational Analysis of Binding Affinity and Neural Response at the L-Alanine Receptor", T.J. Venanzi, B.P. Bryant, and C.A. Venanzi, J. Comp.-Aided Mol. Design, 9, 439-447 (1995)

Overview:

12. Molecular Foundations of Drug-Receptor Interaction, P.M. Dean, Cambridge University Press, Cambridge, 1987, pp. 96-103 , 247-258, & 279-285.

Application to the Biological Activity of Amiloride as a Sodium Transport Inhibitor:

13. "Molecular Recognition of Amiloride Analogs: A Molecular Electrostatic Potential Analysis. 1. Pyrazine Ring Modifications", C.A. Venanzi, C. Plant, and T.J. Venanzi, J. Med. Chem., 35, 1643-1649 (1992).

14. "Quantum Chemistry Study of Conformational Energies and Rotational Barriers in n-Alkanes", G.D. Smith and R.L. Jaffe, J. Phys. Chem., 100, 18718-18724 (1996).

A Solvation Study of Cocaine an Its Analogs

15. "Conformational, Aqueous Solvation, and pKa Contributions to the inding and Activity of Cocaine, Win 32 065-2, and the WIN Vinyl Analog", B. Yang, J. Wright, M.E. Eldefrawi, S. Pou, and A.D. MacKerell, Jr., J. Am. Chem. Soc., 116, 8722-8732 (1994).