✦ LIBER ✦

Electrostatic potential mapping using hybridization displacement charge: Atomic parameters and transferability of charge and potential

✍ Scribed by C. Gopi Mohan; P. C. Mishra

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 199 KB
Volume: 66
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)66:2<149::aid-qua6>3.0.co;2-v

No coin nor oath required. For personal study only.

✦ Synopsis

Molecular electrostatic potential MEP maps and MEP-derived charges for certain molecules were studied by the ab initio approach using the 6-31G basis set.

Ž . These results were used to obtain the parameters K and for fluorine, sulfur, and Ž . chlorine required for the hybridization displacement charge HDC calculations employing the MNDO and AMI methods. The HDC combined with Lowdin charges, distributed continuously in three-dimension spherically and symmetrically, were shown to reproduce ab initio MEP features of molecules fairly well. This method of computing the MEP was applied to two molecules of pharmacological importance, namely, dimaprit and mustard gas. It is shown by studying the cis and trans forms of two amino acids that transferability of the MEP is appreciably less acceptable than that of charges in going from one conformation to the other.

📜 SIMILAR VOLUMES

Charge distributions and molecular elect

Charge distributions and molecular electrostatic potentials around amino acids: Usefulness of hybridization displacement charge

✍ P. S. Kushwaha; Anil Kumar; P. C. Mishra 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 267 KB 👁 1 views

Molecular electrostatic potential MEP values on the van der Waals surfaces of 20 amino acids were computed using experimental geometries and four Ž . Ž . different types of charge distributions, that is, i potential-derived CHelpG charges Ž . obtained from ab initio SCF calculations using the 3-21G

Modified hybridization displacement char

Modified hybridization displacement charge scheme for π-electron systems: Study of molecular electrostatic potential maps

✍ P. C. Mishra; Anil Kumar 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 331 KB

A modified form of the hybridization displacement charge scheme Ž . HDC-PI suitable for application to molecules where -electrons play the dominant role Ž . in controlling molecular electrostatic potential MEP features is presented. This modified scheme does not only preserve the atomic contribution

Comparison of methods for deriving atomi

Comparison of methods for deriving atomic charges from the electrostatic potential and moments

✍ Sigfridsson, Emma; Ryde, Ulf 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 226 KB 👁 1 views

Four methods for deriving partial atomic charges from the Ž quantum chemical electrostatic potential CHELP, CHELPG, Merz-Kollman, and . RESP have been compared and critically evaluated. It is shown the charges strongly depend on how and where the potential points are selected. Two alternative method

Free energies of hydration using restrai

Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response

✍ Henchman, Richard H.; Essex, Jonathan W. 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 205 KB

To determine the reliability of the restrained electrostatic potential Ž . derived REPD charge method described in a companion article, the free energies of hydration of 22 simple organic molecules were calculated using free energy perturbations and linear response theory. Of the four charge sets ex

Accurate molecular electrostatic potenti

Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions: III. Extension of thePESP method for calculation of electrostatic potential-derived atomic charges to compounds containing Li+, Na+, Mg2+, K+, Ca2+, Zn2+, and I

✍ Marynick, Dennis S. 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 220 KB 👁 2 views

The PESP Parameterized ElectroStatic P otential method for calculating molecular electrostatic potentials, previously parameterized for H, C, N, O, F, P, S, Cl, and Br, is extended to molecules containing Li q , Na q , Mg 2q , K q , Ca 2q , Zn 2q , and I. For a collection of 166 molecules containing