Constructing the equilibrium ensemble of folding pathways from short off-equilibrium simulations
作者： Frank Noé , Christof Schütte , Eric Vanden-Eijnden , Lothar Reich , Thomas R. Weikl
关键词: Markov model 、 State space 、 Protein folding 、 Statistical physics 、 Protein structure 、 Event (particle physics) 、 Computational chemistry 、 Folding (DSP implementation) 、 Reaction coordinate 、 Chemistry 、 Molecular dynamics
摘要: … It is thus desirable to develop a method that can reconstruct the equilibrium ensemble of … The present paper proposes an approach for computing the equilibrium ensemble of folding …
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