원문정보
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초록
영어
Structure-based drug design possibly benefit from in silico methods that precisely predict the binding affinity of small molecules to target macromolecules. There are many limitations arise from the difficulty of predicting the binding affinity of a small molecule to a biological target with the current scoring functions. There is thus a strong interest in novel methodologies based on MD simulations that claim predictions of greater accuracy than current scoring functions, helpful for a regular use designed for drug discovery in the pharmaceutical industry. Herein, we report a short review on free energy calculations using MMPBSA method a useful method in structure based drug discovery.
목차
Abstract
1. Introduction
2. Experimental Section
3. Results and Discussion
3.1. Limitations of MMPBSA
3.2. Successful Applications of MMPBSA
4. Conclusion
Acknowledgements
References
1. Introduction
2. Experimental Section
3. Results and Discussion
3.1. Limitations of MMPBSA
3.2. Successful Applications of MMPBSA
4. Conclusion
Acknowledgements
References
키워드
- Structure-based Drug Design
- Molecular Dynamics
- MMPBSA
- Free Energy Calculations
저자정보
참고문헌
자료제공 : 네이버학술정보