TheC-potential surface for predicting conformations of molecules in solution
✍ Scribed by Oktay Sinanoğlu
- Book ID
- 104804495
- Publisher
- Springer
- Year
- 1974
- Tongue
- English
- Weight
- 307 KB
- Volume
- 33
- Category
- Article
- ISSN
- 1432-2234
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## Abstract The densities of high energetic molecules in the solid state were calculated with a simplified scheme based on molecular surface electrostatic potentials (MSEP). The MSEP scheme for density estimation, originally developed by Politzer et al., was further modified to calculate electrosta
We propose an empirical method for evaluating the potential of Ž . mean force pmf of solute molecules in water by modifying the solvent-Ž . accessible surface SAS method described by Eisenberg et al. We re-evaluated the SAS energy for each united atom composing the solute. We took into account the e