2016 Volume 68 Issue 3 Pages 219-223
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.