लोड हो रहा है...
Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease
[Image: see text] In the context of drug–receptor binding affinity calculations using molecular dynamics techniques, we implemented a combination of Hamiltonian replica exchange (HREM) and a novel nonequilibrium alchemical methodology, called virtual double-system single-box, with increased accuracy...
में बचाया:
| में प्रकाशित: | J Chem Theory Comput |
|---|---|
| मुख्य लेखकों: | , , , , , |
| स्वरूप: | Artigo |
| भाषा: | Inglês |
| प्रकाशित: |
American Chemical Society
2020
|
| ऑनलाइन पहुंच: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8015232/ https://ncbi.nlm.nih.gov/pubmed/33090785 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00634 |
| टैग : |
टैग जोड़ें
कोई टैग नहीं, इस रिकॉर्ड को टैग करने वाले पहले व्यक्ति बनें!
|