Singh Shailza
National Centre for Cell Science, NCCS Complex, Ganeshkhind, Pune University Campus, Pune 411007, India.
Curr Comput Aided Drug Des. 2012 Sep;8(3):249-54. doi: 10.2174/157340912801619102.
Infectious diseases are a major cause of global health, economic and social problems. Relationship between the infectious diseases and drugs designed to combat them can be understood by the Quantum Pharmacology approach. Quantum pharmacology which is an amalgamation of chemistry, quantum mechanics and computer modeling aims to understand the structure activity relationship of a drug. As compared to the classical MM, the hybrid QM/MM approach which takes into account the quantum mechanics along with the molecular mechanics facilitates the simulation of biological structures with greater accuracy and speed. This review highlights the importance of quantum mechanics for a better understanding of molecular systems and QSAR studies.
传染病是全球健康、经济和社会问题的主要原因。通过量子药理学方法可以理解传染病与用于对抗它们的药物之间的关系。量子药理学是化学、量子力学和计算机建模的融合，旨在理解药物的构效关系。与经典分子力学相比，结合量子力学和分子力学的混合量子力学/分子力学方法能够更准确、快速地模拟生物结构。本综述强调了量子力学对于更好地理解分子系统和定量构效关系研究的重要性。
