Application of Computational Techniques in Pharmacy and Medicine (Challenges and Advances in Computational Chemistry and Physics)

The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure–activity relationships.
The initial chapters describe the state-of-the art research on the computational investigations in molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations as well as the results of the QSAR studies which now are the most popular in predicting drugs’ efficiency. The last chapters describe combined computational and experimental investigations.

這本提案的書籍提供了關於計算和計算實驗研究的基礎和詳細資訊，這些研究有助於我們了解生物物質的運作方式、藥物的不同特性（包括新藥的計算和設計）以及治療數值疾病的全新方法的創造。在可能的情況下，書中提供了理論和實驗之間的相互作用。該書介紹了量子化學和分子動力學等計算技術，以及定量結構-活性關係等計算技術。
最初的章節描述了在分子生物學、分子藥學和分子醫學領域中使用純量子化學技術進行的計算研究的最新研究成果。該書的核心部分介紹了利用混合的QM/MM近似以及QSAR研究結果的計算技術的現狀，這些技術現在是預測藥物效能最流行的方法。最後的章節描述了結合計算和實驗研究的成果。