Name
Title | ||
|---|---|---|
Molecular dynamics simulation of hydrated DPPC monolayers using charge equilibration force fields. |
Abstract | ||
|---|---|---|
We present results of molecular dynamics simulations of a model DPPC-water 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 difference between the monolayer and pure water surface tensions at 323 K, is predicted to be 22.92 +/- 1.29dyne/cm, just slightly below the broad range of experimental values reported for this system. The surface tension for the DPPC-water monolayer is predicted to be 42.35 +/- 1.16dyne/cm, in close agreement with the experimentally determined value of 40.9 dyne/cm. This surface tension is also consistent with the value obtained from DPPC monolayer simulations using state-of-the-art nonpolarizable force fields. The current results of simulations predict a monolayer-water potential difference relative to the pure water-air interface of 0.64 +/- 0.02 Volts, an improved prediction compared to the fixed-charge CHARMM27 force field, yet still overestimating the experimental range of 0.3 to 0.45 Volts. As the charge equilibration model is a purely charge-based model for polarization, the current results suggest that explicitly modeled polarization effects can offer improvements in describing interfacial electrostatics in such systems. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 33: 141-152, 2012 |
Year | DOI | Venue |
|---|---|---|
2012 | 10.1002/jcc.21927 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
monolayers,DPPC,molecular dynamics,force field,polarizable,charge equilibrium | Force field (physics),Electrostatics,Monolayer,Surface tension,Polarizability,Computational chemistry,Chemistry,Surface pressure,Molecular dynamics,Intermolecular force | Journal |
Volume | Issue | ISSN |
33 | 2 | 0192-8651 |
Citations | PageRank | References |
0 | 0.34 | 3 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Timothy R Lucas | 1 | 11 | 1.37 |
| Brad A Bauer | 2 | 29 | 3.43 |
| Joseph E. Davis | 3 | 16 | 2.04 |
| Sandeep Patel | 4 | 107 | 12.96 |