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ZIBgridfree: Efficient Conformational Analysis by Partition-of-Unity Coupling

A. Bujotzek, O. Schütt, A. Nielsen, K. Fackeldey, M. Weber – 2014

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.

Titel
ZIBgridfree: Efficient Conformational Analysis by Partition-of-Unity Coupling
Verfasser
A. Bujotzek, O. Schütt, A. Nielsen, K. Fackeldey, M. Weber
Verlag
A. Bujotzek, O. Schütt, A. Nielsen, K. Fackeldey, M. Weber
Datum
2014
Kennung
DOI: 10.1007/s10910-013-0265-1
Quelle/n
Zitierweise
J. Math. Chem., 2014, 52, 781-804
Art
Text
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