A carregar...
Binding thermodynamics of host-guest systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative
Designing ligands that bind their target biomolecules with high affinity and specificity is a key step in small-molecule drug discovery, but accurately predicting protein-ligand binding free energies remains challenging. Key sources of errors in the calculations include inadequate sampling of confor...
Na minha lista:
| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2019
|
| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7328435/ https://ncbi.nlm.nih.gov/pubmed/31603667 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b00748 |
| Tags: |
Adicionar Tag
Sem tags, seja o primeiro a adicionar uma tag!
|