Alchemical free energy calculations via metadynamics: Application to the theophylline‐RNA aptamer complex
Author:
Affiliation:
1. Fujitsu Laboratories Ltd. Atsugi Kanagawa Japan
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26221
Reference81 articles.
1. Free energy calculations: Applications to chemical and biochemical phenomena
2. A new method for predicting binding affinity in computer-aided drug design
3. Free Energy Simulations Come of Age: Protein−Ligand Recognition
4. On the calculation of absolute macromolecular binding free energies
5. The Many Roles of Computation in Drug Discovery
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