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Case Study Comparison of DFT Functionals on Model Phosphoryl Transfer Reactions

Case Study Comparison of DFT Functionals on Model Phosphoryl Transfer Reactions [Pg.386]

In recent years, density-functional theory has emerged as the computational quantum chemistry method of choice for biological problems of medium size range (up to a few hundreds of atoms) in applications that do not require extensive conformational sampling. The field continues to advance in the accuracy of new functionals, the improvement of algorithms and the functionality and computational performance of software [81]. [Pg.386]



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Case model

Case modeling

Comparison of reaction models

Comparisons of models

DFT model

DFT studies

Functional modeling

Functional models

Model comparison

Model function

Model of reactions

Model reaction study

Model studies

Modeling studies

Modeling, DFT

Of 2 -phosphorylated

Phosphoryl functionalities

Phosphoryl transfer

Phosphoryl-transfer reactions phosphorylated

Phosphorylation reactions

Reaction function

Transfer function

Transfer function functions

Transfer model

Transference function

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