통합자연과학논문집 (Journal of Integrative Natural Science)

조선대학교 기초과학연구원 (The Basic Science Institute Chosun University)
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Prediction of Binding Free Energy Calculation Using Molecular Mechanics/Poisson-Boltzmann Surface Area (MM-PBSA) Method in Drug Discovery: A Short Review

  • Kothandan, Gugan (Department of Biochemistry, Centre for Bioinformatics, University of Madras, Guindy campus) ;
  • Cho, Seung Joo (Department of Bio-New Drug Development, College of Medicine, Chosun University)
  • 투고 : 2012.12.03
  • 심사 : 2012.12.21
  • 발행 : 2012.09.30
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초록

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.

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과제정보

연구 과제 주관 기관 : National Research Foundation of Korea (NRF)

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피인용 문헌

  1. A Short Review on the Application of Combining Molecular Docking and Molecular Dynamics Simulations in Field of Drug Discovery vol.7, pp.2, 2014, https://doi.org/10.13160/ricns.2014.7.2.75
  2. Homology Modeling of GPR18 Receptor, an Orphan G-protein-coupled Receptor vol.6, pp.1, 2013, https://doi.org/10.13160/ricns.2013.6.1.016