Molecular electrostatic potential applications

Momany F A 1978 Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol and formic acid J. Phys. Chem. 82 592... 

Ab Initio Molecular Electrostatic Potentials. Application to Formamide, Methanol, and Formic Acid. 

F. A. Momany, /. Phys. Chem., 82, 592 (1978). Determination of Partial Atomic Charges from Ab Initio Molecular Electrostatic Potentials. Application to Formamide, Methanol, and Formic Acid,... 

M. P. Allen, D. J. Tildesley, Computer Simulation of Liquids Oxford, Oxford (1987). Chemical Applications of Atomic and Molecular Electrostatic Potentials P. Politzer, D. G. Truhlar, Eds., Plenum, New York (1981). 

Politzer, P. and Murray, J.S. (1990) Chemical applications of molecular electrostatic potentials, Transactions ACA, 26, 23-39. 

Breneman, C., and M. Martinov. 1996. The Use of the Electrostatic Potential Fields in QSAR and QSPR. In Molecular Electrostatic Potentials Concepts and Applications, edited by J. S. Murray and K. D. Sen. Elsevier, Amsterdam. 

Etchebest, C., R. Lavery, and A. Pullman. 1982. The Calculations of Molecular Electrostatic Potential from a Multipole Expansion Based on Localized Orbitals and Developed at Their Centroids Accuracy and Applicability for Macromolecular Computations. Theor. Chim. Acta 62, 17. 

Politzer, P., and J. S. Murray. 1990. Chemical Applications of Molecular Electrostatic Potentials. Trans. Amer. Cryst. Assoc. 26, 23. 

Pullman, A., and B. Pullman. 1981a. The Electrostatic Molecular Potential of the Nucleic Acids. In Chemical Applications of Atomic and Molecular Electrostatic Potentials. Plenum Press, New York. 

The final part is devoted to a survey of molecular properties of special interest to the medicinal chemist. The Theory of Atoms in Molecules by R. F.W. Bader et al., presented in Chapter 7, enables the quantitative use of chemical concepts, for example those of the functional group in organic chemistry or molecular similarity in medicinal chemistry, for prediction and understanding of chemical processes. This contribution also discusses possible applications of the theory to QSAR. Another important property that can be derived by use of QC calculations is the molecular electrostatic potential. J.S. Murray and P. Politzer describe the use of this property for description of noncovalent interactions between ligand and receptor, and the design of new compounds with specific features (Chapter 8). In Chapter 9, H.D. and M. Holtje describe the use of QC methods to parameterize force-field parameters, and applications to a pharmacophore search of enzyme inhibitors. The authors also show the use of QC methods for investigation of charge-transfer complexes. 

The applications of NN to solvent extraction, reported in section 16.4.6.2., suffer from an essential limitation in that they do not apply to processes of quantum nature therefore they are not able to describe metal complexes in extraction systems on the microscopic level. In fact, the networks can describe only the pure state of simplest quantum systems, without superposition of states. Neural networks that indirectly take into account quantum effects have already been applied to chemical problems. For example, the combination of quantum mechanical molecular electrostatic potential surfaces with neural networks makes it possible to predict the bonding energy for bioactive molecules with enzyme targets. Computational NN were employed to identify the quantum mechanical features of the... 

Moss, G. and Coppens, P., in Chemical Applications of Atomic and Molecular Electrostatic Potentials, P. Politzer and D. G. Truhlar (eds. ), Plenum Press New York, (1981). Moss, G. and Feil, D., Acta Cryst. A37, 414 (1981). 

Bentley, J., in Chemical Applications of Atomic and Molecular Electrostatic Potentials,... 

Politzer P, Truhlar DG (eds) (1981) Chemical applications of atomic and molecular electrostatic potentials. Plenum Press, New York... 

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