원문정보
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초록
영어
Computer-aided drug design uses computational chemistry to discover, enhance, or study drugs and related biologically active molecules. It is now proved to be effective in reducing costs and speeding up drug discovery. In this short review, we discussed on the importance of combining molecular docking and molecular dynamics simulation methodologies. We also reviewed the importance of protein flexibility, refinement of docked complexes using molecular dynamics and the use of free energy calculations for the calculation of accurate binding energies has been reviewed.
목차
Abstract
1. Introduction
2. Molecular Docking and Molecular Dynamics Simulation
3. Importance of Protein Flexibility in Docking
4. Refinement of Docked Complexes
5. Free Energy Calculations
6. Conclusion
References
1. Introduction
2. Molecular Docking and Molecular Dynamics Simulation
3. Importance of Protein Flexibility in Docking
4. Refinement of Docked Complexes
5. Free Energy Calculations
6. Conclusion
References
저자정보
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자료제공 : 네이버학술정보