First-shell solvation of ion pairs: Correction of systematic errors in implicit solvent models

Article Abstract:

The free energy profiles of two ion pairs in water as a function of separation for both implicit and explicit solvation models are investigated, and a systematic difference between them at the distance where a single bridging water molecule can be inserted is obtained. The results show that the occupation probability in the explicit solvent simulations at this position is very high, thus confirming the hypothesis as to the physical origin of the discrepancy of the explicit and implicit models, which is attributed to a specific first-shell solvation effect.

Analysis, Chemical reactions, Solvation

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Replica exchange with solute tempering: Efficiency in large scale systems

Article Abstract:

The efficiency of newly developed replica exchange with solute tempering (REST) was assessed by applying it to three large solvated peptide systems ([alpha]-helix, [beta]-hairpin, TrpCage). It was found that the original implementation of REST, with the protein as the central group, performs poorly on systems where the folded (F) and unfolded (U) conformations have vastly different structural energies.

Observations, Proteins, Protein structure, Solution (Chemistry), Solutions (Chemistry)

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Screening at a charged surface by a molten salt

Article Abstract:

The screening of the electrical potential at a charged solid surface in a molten salt is investigated in a computer simulation study. Despite pronounced oscillatory structure in the charge density, the structure and dynamics of the ions close to the interface are very similar to those in the bulk.

Electric properties, Salts

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