SEISAN KENKYU
Online ISSN : 1881-2058
Print ISSN : 0037-105X
ISSN-L : 0037-105X
Research Review
Study on Stable Structures of Oxytocin by Full-Quantum Chemical Calculation
Shogo KIHIRAToshiyuki HIRANOFumitoshi SATO
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2016 Volume 68 Issue 3 Pages 219-223

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Abstract

Recently, full-quantum chemical calculation of large molecules such as proteins became computable. However, geometry optimization (energy minimization) of protein is not realistic because computational cost of single point calculation is still high, there are a very large number of degrees of freedom, and in general energy potential surface becomes complicated by the quantum effect. In this study, we focused the local geometry optimization problem of 9-residue peptide oxytocin in a practical point of view, and analyzed its locally stable structures.

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© 2016 Institute of Industrial Science The University of Tokyo
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