ロード中...
On Restraints in End-Point Protein-Ligand Binding Free Energy Calculations
The impact of harmonic restraints on protein heavy atoms and ligand atoms on end-point free energy calculations is systematically characterized for 54 protein-ligand complexes. We observe that stronger restraints reduce the equilibration time and statistical inefficiency, suppress conformational sam...
保存先:
| 出版年: | J Comput Chem |
|---|---|
| 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/PMC7311925/ https://ncbi.nlm.nih.gov/pubmed/31821590 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.26119 |
| 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!
|