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    Efficient Conformational Analysis by Partition-of-Unity Coupling (2013)
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    Publication Date: 2023-11-03
    Description: Obtaining a sufficient sampling of conformational space is a common problem in molecular simulation. We present the implementation of an umbrella-like adaptive sampling approach based on function-based meshless discretization of conformational space that is compatible with state of the art molecular dynamics code and that integrates an eigenvector-based clustering approach for conformational analysis and the computation of inter-conformational transition rates. The approach is applied to three example systems, namely n-pentane, alanine dipeptide, and a small synthetic host-guest system, the latter two including explicitly modeled solvent.
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/pdf
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