Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 114, Issue 21, Pages 7294-7301Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp100772w
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Funding
- NSF [CHE-0910943]
- National Science Foundation through NCSA and ABE [MCA08 x 002]
- NIH [GM 52018]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0910943] Funding Source: National Science Foundation
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The binding affinity between a probe hydrophobic particle and model hydrophobic plates with different charge (or dipole) densities in water was investigated through molecular dynamics simulation free-energy perturbation calculations. We observed a reduced binding affinity when the plates are charged, in agreement with previous findings. With increased charge density, the plates can change from hydrophobic like (pulling the particle into the interplate region) to hydrophilic like (ejecting the particle out of the interplate region), demonstrating the competition between hydrophobic and electrostatic: interactions. The reduction of the binding affinity is quadratically dependent on the magnitude of the charge for symmetric systems, hut linear and cubic terms also make a contribution for asymmetric systems. Statistical perturbation theory explains these results and shows when and why implicit solvent models fail.
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