************ The 4th Lab Seminar ***************************************

Title : Parallel cascade selection molecular dynamics (PaCS-MD) to 
        generate conformational transition pathway

J. Chem. Phys. 139, 035103 (2013)

Speaker : Takayanagi Masayoshi

Date : Wed. Jun. 25th, 4:00 pm

Place : Seminar room of 3F, Graduate School of Information Science

Abstract :
Parallel Cascade Selection Molecular Dynamics (PaCS-MD) is proposed as 
a molecular simulation method to generate conformational transition 
pathway from "reactant" to "product" structures. In PaCS-MD, the cycle 
of short multiple independent MD simulations and selection of the 
structures close to the product structure for the next  cycle are 
repeated. Folding of 10-residue mini-protein chignolin from the 
extended to native structures and open-close conformational transition 
of T4 lysozyme were investigated by PaCS-MD.

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