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Using the Fast Fourier Transform in Binding Free Energy Calculations
According to implicit ligand theory, the standard binding free energy is an exponential average of the binding potential of mean force (BPMF), an exponential average of the interaction energy between the unbound ligand ensemble and a rigid receptor. Here, we use the Fast Fourier Transform (FFT) to e...
Gardado en:
| Publicado en: | J Comput Chem |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2017
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5834390/ https://ncbi.nlm.nih.gov/pubmed/29270990 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.25139 |
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