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
✦ LIBER ✦
Polarizable force field for water–dimethyl sulfoxide systems: I Parameterization and gas phase test
✍ Scribed by Qiang Zhang; Xia Zhang; Long Yu; Dong-Xia Zhao
- Book ID
- 104059690
- Publisher
- Elsevier Science
- Year
- 2009
- Tongue
- English
- Weight
- 773 KB
- Volume
- 145
- Category
- Article
- ISSN
- 0167-7322
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## Abstract We present results of developing a methodology suitable for producing molecular mechanics force fields with explicit treatment of electrostatic polarization for proteins and other molecular system of biological interest. The technique allows simulation of realistic‐size systems. Employi