Llwytho...
On the use of interaction energies in QM/MM free energy simulations
The use of the most accurate (i.e., QM or QM/MM) levels of theory for free energy simulations (FES) is typically not possible. Primarily, this is because the computational cost associated with the extensive configurational sampling needed for converging FES is prohibitive. To ensure the feasibility...
Wedi'i Gadw mewn:
| Cyhoeddwyd yn: | J Chem Theory Comput |
|---|---|
| Prif Awduron: | , , |
| Fformat: | Artigo |
| Iaith: | Inglês |
| Cyhoeddwyd: |
2019
|
| Pynciau: | |
| Mynediad Ar-lein: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6745021/ https://ncbi.nlm.nih.gov/pubmed/31142113 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b00084 |
| Tagiau: |
Ychwanegu Tag
Dim Tagiau, Byddwch y cyntaf i dagio'r cofnod hwn!
|