Efficient Sampling of Ligand Orientations and Conformations in Free Energy Calculations Using the λ-Dynamics Method
✍ Scribed by Banba, Shinichi; Guo, Zhuyan; Brooks, Charles L.
- Book ID
- 127119953
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 230 KB
- Volume
- 104
- Category
- Article
- ISSN
- 0022-3654
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A challenge in free energy calculation for complex molecular systems by computer simulation is to obtain a reliable estimate within feasible computational time. In this study, we suggest an answer to this challenge by exploring a simple method, overlap sampling (OS), for producing reliable free-ener