New computational strategies for the representation of solvent effects in the study of biological macromolecules are examined, in which the polarizable continuum Ž . model PCM is coupled to a classical representation of the solute. Both energies and analytical gradients can be computed at this level
✦ LIBER ✦
Theoretical representation of solvent effects in the study of biochemical systems
✍ Scribed by M. Orozco; R. Roca; C. Alemán; M.A. Busquets; J.M. López; F.J. Luque
- Book ID
- 114141965
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 869 KB
- Volume
- 371
- Category
- Article
- ISSN
- 0166-1280
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