ロード中...
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...
保存先:
| 出版年: | J Chem Theory Comput |
|---|---|
| 主要な著者: | , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2019
|
| 主題: | |
| オンライン･アクセス: | 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 |
| タグ: |
タグ追加
タグなし, このレコードへの初めてのタグを付けませんか!
|