Loading...
Improved Description of Sulfur Charge Anisotropy in OPLS Force Fields. Model Development and Parameterization
The atomic point-charge model used in most molecular mechanics force fields does not represent well the electronic anisotropy that is featured in many directional non-covalent interactions. Sulfur participates in several types of such interactions with its lone pairs and σ-holes. The current study d...
Na minha lista:
| Udgivet i: | J Phys Chem B |
|---|---|
| Main Authors: | , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2017
|
| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5816952/ https://ncbi.nlm.nih.gov/pubmed/28627890 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.7b04233 |
| Tags: |
Tilføj Tag
Ingen Tags, Vær først til at tagge denne postø!
|