Molecular dynamics simulation of HIV-protease with polarizable and non-polarizable force fields
β Scribed by B. R. Meher; M. V. Satish Kumar; Pradipta Bandyopadhyay
- Book ID
- 107678722
- Publisher
- Springer-Verlag
- Year
- 2009
- Tongue
- English
- Weight
- 548 KB
- Volume
- 83
- Category
- Article
- ISSN
- 0019-5480
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A consistent polarizable force field for dimethyl sulfoxide (DMSO) with the TIP4P-FQ (fluctuating charge) water model was developed to explore the properties of pure DMSO liquid and the DMSO-water mixtures in this work. The DMSO-water mixtures at a range of concentrations of DMSO were selected to ex
## Abstract The dynamic coupling between a polarizable protein force field and a particleβbased implicit solvent model is described. The polarizable force field, TCPEp, developed recently to simulate protein systems, is characterized by a reduced number of polarizable sites, with a substantial gain