Lanean...
Absolute Binding Free Energies for the SAMPL6 Cucurbit[8]uril Host-Guest Challenge via the AMOEBA Polarizable Force Field
As part of the SAMPL6 host-guest blind challenge, the AMOEBA force field was applied to calculate the absolute binding free energy for a cucurbit[8]uril host complexed with 14 diverse guests, ranging from small, rigid structures to drug molecules. The AMOEBA results from the initial submission promp...
Gorde:
| Argitaratua izan da: | J Comput Aided Mol Des |
|---|---|
| Egile Nagusiak: | , , , |
| Formatua: | Artigo |
| Hizkuntza: | Inglês |
| Argitaratua: |
2018
|
| Gaiak: | |
| Sarrera elektronikoa: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6240481/ https://ncbi.nlm.nih.gov/pubmed/30324303 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-018-0147-5 |
| Etiketak: |
Etiketa erantsi
Etiketarik gabe, Izan zaitez lehena erregistro honi etiketa jartzen!
|