2014年度 物質生命理工学科コロキウム

Introduction to the Constrained Reduced-Dimensionality Algorithm and Some Applications in Organocatalysis
講師：Prof. Chin-Hui Yu (National Tsing Hua University, Taiwan)

日時/場所	2014年 5月16日（金） 17:00-18:30 （8号館307号室）

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　講師にProf. Chin-Hui Yu (National Tsing Hua University, Taiwan) をお招きして、以下の内容でご講演いただきます。皆様お誘い合わせのうえご参加ください。
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"Introduction to the Constrained Reduced-Dimensionality Algorithm and Some Applications in Organocatalysis"
Prof. Chin-Hui Yu (National Tsing Hua University, Taiwan)

The CRD algorithm constructs the search path stepwise from linear combinations of a small set of manually chosen coordinates (predictors). The rest of the coordinates (correctors) are optimized at every step of the search path to minimize the total energy such that the search path becomes a minimum energy path connecting products and transition states with the reactants. Problems arise when the set of predictors contains weak coordinates and strong ones. Two principal constraining methods for the weak coordinates are proposed to mend this situation: static and dynamic constraints. Dynamic constraints are automatically activated and later revoked depending on the state of the weak coordinates among the predictors, while static ones require preset control factors and act permanently. Dynamic constraints have been found to be the most efficient method as they do not require additional information about the geometry of the transition state. Some examples of organocatalysis will be discussed.

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