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Studying Reactive Processes with Classical Dynamics: Rebinding Dynamics in MbNO
A new surface-crossing algorithm suitable for describing bond-breaking and bond-forming processes in molecular dynamics simulations is presented. The method is formulated for two intersecting potential energy manifolds which dissociate to different adiabatic states. During simulations, crossings are...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Biophysical Society
2006
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1367270/ https://ncbi.nlm.nih.gov/pubmed/16326913 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1529/biophysj.105.071522 |
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