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Conformational ensembles and sampled landscapes: analysis and comparison

Archive ouverte | Cazals, Frédéric | CCSD

International audience. We present novel algorithms and software addressing four core problems in computational structural biology, namely analyzing a conformational ensemble, comparing two conformational ensembles,...

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Archive ouverte | Roth, Christine A. | CCSD

International audience. The number of local minima of the potential energy landscape (PEL) of molecular systems generally grows exponentially with the number of degrees of freedom, so that a crucial property of PEL ...

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Archive ouverte | Cazals, Frédéric | CCSD

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