Cargando...
Enzymatic Kinetic Isotope Effects from First-Principles Path Sampling Calculations
In this study, we develop and test a method to determine the rate of particle transfer and kinetic isotope effects in enzymatic reactions, specifically yeast alcohol dehydrogenase (YADH), from first-principles. Transition path sampling (TPS) and normal mode centroid dynamics (CMD) are used to simula...
Guardado en:
| Publicado en: | J Chem Theory Comput |
|---|---|
| Autores principales: | , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2016
|
| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4829465/ https://ncbi.nlm.nih.gov/pubmed/26949835 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b01169 |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|