## Abstract Implicit solvent models are powerful tools in accounting for the aqueous environment at a fraction of the computational expense of explicit solvent representations. Here, we compare the ability of common implicit solvent models (TC, OBC, OBC2, GBMV, GBMV2, GBSW, GBSW/MS, GBSW/MS2 and FA
A Reparametrized Implicit Solvent Model for Accurate Computation of Hydration Free Energies
β Scribed by Brieg, Martin; Setzler, Julia; Wenzel, Wolfgang
- Book ID
- 122144866
- Publisher
- Biophysical Society
- Year
- 2013
- Tongue
- English
- Weight
- 35 KB
- Volume
- 104
- Category
- Article
- ISSN
- 0006-3495
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π SIMILAR VOLUMES
## Abstract A new generalized Born model for estimating the free energy of hydration is presented. The new generalized Born/volume integral (GB/VI) estimates the free energy of hydration as a classical electrostatic energy plus a cavitation energy that is not based upon atomic surface area (SA) use
A parameterized self-consistent reaction field model allowing computation of the total free energy of hydration of organic molecules at the ab inifio level is presented. The approach uses electrostatic plus polarization energies calculated with the help of a continuum model. The remaining solvation