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Determination of the Gas-phase Acidities of Oligopeptides
Published on: June 24, 2013
Proton defect solvation and dynamics in aqueous acid and base
1Graduate Program in Biophysics and Structural Biology, Brandeis University, MS 009, 415 South Street, Waltham, MA, USA.
Angewandte Chemie (International Ed. in English)
|October 6, 2012
Summary
A new water model, LEWIS, simulates proton hopping in acidic and basic solutions. This allows for the evaluation of proton transfer intermediates at relevant concentrations.
Area of Science:
- Chemistry
- Physical Chemistry
- Computational Chemistry
Background:
- Proton transfer is fundamental to many chemical and biological processes.
- Simulating proton hopping in aqueous solutions is computationally challenging.
- Understanding proton transfer intermediates is crucial for reaction mechanisms.
Purpose of the Study:
- To introduce LEWIS, a novel reactive and polarizable water model.
- To enable statistically reliable simulations of proton hopping events.
- To evaluate proton transfer intermediates in aqueous acid and base.
Main Methods:
- Development and application of the LEWIS water model.
- Molecular simulations of aqueous acid and base solutions.
- Analysis of proton transfer events and intermediates.
Main Results:
- LEWIS successfully simulates a statistically reliable number of proton hopping events.
- Proton transfer intermediates in aqueous acid and base were evaluated.
- The model is suitable for concentrations of practical interest.
Conclusions:
- The LEWIS model provides a powerful tool for studying proton transfer in aqueous systems.
- It enables the investigation of key intermediates in acid-base chemistry.
- This opens new avenues for computational studies in aqueous electrochemistry and reactivity.
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