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** Calculation of molecular electrostatic **

** Electrostatic potential calculating **

** Molecular electrostatic potentials calculation **

** Molecular potential calculations **

Figure 6. Comparison of molecular electrostatic potentials of 5-HT (a) and D-LSD (b) in a parallel plane 1.5 A above their indole portions (units are heal/ mol). The electrostatic potentials were calculated (65) from molecular wave-functions obtained as described in the legend to Figure 5. |

From a wave function, one can also calculate the molecular electrostatic potential (MEP), which is an energy of attraction or repulsion experienced by a hypothetical unit charge as it moves in the vicinity of a molecule (54). The MEP gives clues to how one molecule looks to another as they approach. Hence, MEPs can be studied to reveal how two reactants might approach each other. [Pg.371]

More recently, electrostatic theory has been revived due to the concept of molecular electrostatic potentials. The potential of the solute molecule or ion was used successfully to discuss preferred orientations of solvent molecules or solvation sites 50—54). Electrostatic potentials can be calculated without further difficulty provided the nuclear geometry (Rk) and the electron density function q(R) or the molecular wave function W rxc,

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. [Pg.77]

A Finite Expansion Method for the Calculation and Interpretation of Molecular Electrostatic Potentials. [Pg.310]

We attempt here to describe those results which concern the quality of molecular electrostatic potential maps, methods of their calculation and their use in molecular similarity studies. [Pg.46]

G. P. Ford and B. Wang, J. Comput. Chem., 14, 1101 (1993). New Approach to the Rapid Semiempirical Calculation of Molecular Electrostatic Potential Based on the AMI Wave Function Comparison with Ab Initio HF/6-31G Results. [Pg.71]

P. Nagy, K. Novak, and G. Szasz,/. Mol. Struct. (THEOCHEM), 201,257 (1989). Theoretical Calculations on the Basicity of Amines. Part 1. The Use of Molecular Electrostatic Potential for pKj Prediction. [Pg.306]

Rabinowitz JR, Namboodiri K, Weinstein H. A finite expansion method for the calculation and interpretation of molecular electrostatic potentials. Int J Quantum Chem 1986 29 1697-1704. [Pg.230]

Rabinowitz, J. R., K. Namboodiri, and H. Weinstein. 1986. A Finite Expansion Method for the Calculation and Interpretation of Molecular Electrostatic Potentials. Int. J. Quant. Chem. 29,1697. [Pg.83]

Challacombe and Schwegler used the QCTC method to do an ab initio SCF MO calculation on the 698-atom monomer of the P53 protein at a fixed geometry (obtained from a protein data bank) using the 3-21G basis set (3836 basis functions). TTiey then calculated the molecular electrostatic potential (Section 15.8) of the P53 [Pg.496]

Finally the most sensitive scheme to differentiate between the shapes of closely related conformers is by comparison of the total overlap energy [148]. It extends the calculation of electrostatic overlap energy (5.8.1) over all pairs of atoms in the molecule. This procedure mimics the calculation of molecular quantum potential even more closely than MM and eliminates the scaling of different types of steric energy. [Pg.227]

A model obtained by applying the GIPF approach General Interaction Properties Function approach) proposed by Politzer and co-workers [Brinck et al., 1993 Murray et al, 1993 Murray et al., 1994] as a general method to estimate physico-chemical properties in terms of -> molecular electrostatic potential (MEP) properties calculated at the -> molecular surface. [Pg.277]

J. R. Rabinowitz and S. B. Little, Int. J. Quantum. Chem., Quantum. Biol. Symp., 13, 9 (1986). Multipole Expansion Techniques for the Calculation and Characterization of Molecular Electrostatic Potentials. [Pg.291]

More recent approaches to measuring the bulk of j os[diines and other ligands have included analysis of data in the Cambridge Structural Database (K. A. Bunten, L. Chen, A. L. Fernandez, A. J. Poe, Coord. Cherru Rev., 2002, 233-234, 41) and calculations of molecular electrostatic potentials (C. H. Suresh, Inorg. Cherru, 2006,45, 4982). [Pg.543]

The marching-cube algorithm has been used also by Kolle and Jug (1995) to define the tesserae of isodensity surfaces. The procedure is implemented in the semiempirical SINDOl program (INDO with Slater-type orbitals, Li et al., 1992). To compute AS charges the asymptotic density model ADM (Koster et al., 1993) is used. This is an approximation to the calculation of molecular electrostatic potentials based on the cumulative atomic multipole moment procedure (CAMM, Sokalski et al., 1992). [Pg.56]

The Z-axis forms an angle of 17° with the Zn-Ow bond shown in Figure 1. The position of Zn in the plane below [i.e., (0.0, 0.0, 0.0)] is indicated by dotted lines. The molecular wavefunctions were calculated with an ab-initio LCAO-SCF method using minimal STO-4G atom optimized basis sets. The basis set for Zn was augmented by additional diffused 3d and 4p functions obtained from an STO-4G expansion of Slater orbitals with exponents of 1.6575 and 1.45, respectively. The method used for the calculation of the electrostatic potentials is described in Ref. 65. Units are Kcal/mol. [Pg.173]

** Calculation of molecular electrostatic **

** Electrostatic potential calculating **

** Molecular electrostatic potentials calculation **

** Molecular potential calculations **

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