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- W2530892001 abstract "Molecular dynamics simulations, often combined with sim-ulated annealing, are commonly used when calculating structural mod-els of proteins, e.g. based on NMR experiments. However, one is oftenfaced with limited and sometimes insufficient information for determin-ing a well-resolved 3D structure. In addition, the type of data availablefor different proteins may vary: ranges for torsion angles, distance ap-proximations, relative orientation of different molecular parts etc. Weare using whatever structural information is around, together with adynamic programming approach for searching the space of feasible con-formations to rapidly determine 3D structures that are consistent withthe input constraints. Time-efficiency is important for good samplingof the conformational space but also to replace expensive, complex andtime consuming experiments. Our approach benefits from having bothhigh level and low level descriptions of conformational features and con-straints, and the possibility to infer new constraints from those that aregiven." @default.
- W2530892001 created "2016-10-21" @default.
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- W2530892001 date "2016-01-01" @default.
- W2530892001 modified "2023-09-27" @default.
- W2530892001 title "Computational protein modelling based on limited sets of constraints" @default.
- W2530892001 hasPublicationYear "2016" @default.
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