The solution of the boundary-value problems for the simulation of transition of protein confor\-mation
finite difference methodsboundary-value problemsmolecular dynamics simulationinitial-value problemsmultiple shooting methodsmacromolecular modelingprotein folding and misfolding
Numerical optimization and variational techniques (65K10) Numerical methods for differential-algebraic equations (65L80) Biochemistry, molecular biology (92C40) Numerical solution of boundary value problems involving ordinary differential equations (65L10) Computational methods for problems pertaining to biology (92-08) Biophysics (92C05) Numerical methods for initial value problems involving ordinary differential equations (65L05)
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