Laddar...
The importance of protonation and tautomerization in relative binding affinity prediction: a comparison of AMBER TI and Schrödinger FEP
In drug discovery, protonation states and tautomerization are easily overlooked. Through a Merck–Rutgers collaboration, this paper re-examined the initial settings and preparations for the Thermodynamic Integration (TI) calculation in AMBER Free-Energy Workflows, demonstrating the value of careful c...
Sparad:
| I publikationen: | J Comput Aided Mol Des |
|---|---|
| Huvudupphovsmän: | , , , , , |
| Materialtyp: | Artigo |
| Språk: | Inglês |
| Publicerad: |
2016
|
| Ämnen: | |
| Länkar: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6360336/ https://ncbi.nlm.nih.gov/pubmed/27480697 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-016-9920-5 |
| Taggar: |
Lägg till en tagg
Inga taggar, Lägg till första taggen!
|