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A Method for Describing the Molecular Electrostatic Potential in Determining Structure-Activity Relationship

✍ Scribed by Igor V. Svitan’ko; Mikhail I. Kumskov; Ivan L. Zyryanov; Ivan A. Suslov

Book ID
111729621
Publisher
Royal Society of Chemistry
Year
1994
Tongue
English
Weight
100 KB
Volume
4
Category
Article
ISSN
0959-9436

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📜 SIMILAR VOLUMES

A new method to determine electrostatic
A new method to determine electrostatic potential around a macromolecule in solution from molecular wave functions
✍ Norio Yoshida; Fumio Hirata 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 330 KB

## Abstract The three‐dimensional reference interaction site model integral equation theory (3D‐RISM) combined with the __ab initio__ molecular orbital method (3D‐RISM‐SCF) is applied to a solvated macromolecular system. The solvation structure around a solute molecule is obtained from the 3D‐RISM