One-Dimensional Projection of Collective Variables for Effective Sampling of Complex Chemical Reaction Coordinates
| Autor: | Cheol Ho Choi, Yong Su Baek |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Surface (mathematics)
Materials science 010304 chemical physics Proton Sampling (statistics) 010402 general chemistry 01 natural sciences Chemical reaction 0104 chemical sciences Computer Science Applications Ion 0103 physical sciences Physical and Theoretical Chemistry Biological system Projection (set theory) Energy (signal processing) Multidimensional sampling |
| Zdroj: | Journal of Chemical Theory and Computation. 14:2312-2321 |
| ISSN: | 1549-9626 1549-9618 |
| DOI: | 10.1021/acs.jctc.7b01139 |
| Popis: | A one-dimensional projection (ODP) technique is introduced to overcome the challenges in multidimensional sampling. With the help of a projected "advancement of reaction (ξ)" control parameter, it was demonstrated that multidimensional samplings could be performed with a single parameter, thus dramatically reducing the computational overhead. In our test studies, the ODP technique successfully yielded the free energy surface of the double proton transfer reaction of the acetic acid dimer and the hydrolysis of the methyl diazonium ion. In short, the ODP can be a promising protocol for the samplings of complex chemical reaction dynamics. |
| Databáze: | OpenAIRE |
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