## Abstract We present results of molecular dynamics simulations of a model DPPCβwater monolayer using charge equilibration (CHEQ) force fields, which explicitly account for electronic polarization in a classical treatment of intermolecular interactions. The surface pressure, determined as the diff
β¦ LIBER β¦
Condensed-phase properties of n-alkyl-amines from molecular dynamics simulations using charge equilibration force fields
β Scribed by Brad A. Bauer; Sandeep Patel
- Book ID
- 103836008
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 549 KB
- Volume
- 142
- Category
- Article
- ISSN
- 0167-7322
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## Abstract A fluctuating charge (FQ) force field is applied to molecular dynamics simulations for six small proteins in explicit polarizable solvent represented by the TIP4PβFQ potential. The proteins include 1FSV, 1ENH, 1PGB, 1VII, 1H8K, and 1CRN, representing both helical and Ξ²βsheet secondary s