Combined quantum mechanical and molecular mechanical methods
著者
書誌事項
Combined quantum mechanical and molecular mechanical methods
（ACS symposium series, 712）
American Chemical Society, c1998
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注記
"Developed from a symposium sponsored by the Division of Computers in Chemistry at the 214th National Meeting of the American Chemical Society, Las Vegas, Nevada, September 7-11, 1997."--Pref.
Includes bibliographical references and index
内容説明・目次
内容説明
Combined quantum mechanical and molecular mechanical methods (QM/MM) are one of the most promising approaches for quantum mechanical calculations of chemical processes in solution and in enzymes. In such a method a relatively small part of the system (e.g. the solute) is analysed through quantum mechanics and the remainder (e.g. the solvent) is represented through molecular mechanics, thus combining the accuracy of one method with the efficiency of the other. This
book provides an in-depth survey of the methods and their applications in chemistry and biochemistry.
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