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Weighted ensemble: Recent mathematical developments

Autor: Aristoff, D., Copperman, J., Simpson, G., Webber, R. J., Zuckerman, D. M.

Publikováno v: J.Chem.Phys. 158 (2023) 014108

The weighted ensemble (WE) method, an enhanced sampling approach based on periodically replicating and pruning trajectories in a set of parallel simulations, has grown increasingly popular for computational biochemistry problems, due in part to impro

Externí odkaz: http://arxiv.org/abs/2206.14943

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Akademický článek

Weighted ensemble: Recent mathematical developments.

Autor: Aristoff, D., Copperman, J., Simpson, G., Webber, R. J., Zuckerman, D. M.

Publikováno v: Journal of Chemical Physics; 1/7/2023, Vol. 158 Issue 1, p1-13, 13p

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Fooling functions of halfspaces under product distributions

Autor: Gopalan, P., O'Donnell, R., Wu, Y., Zuckerman, D.

We construct pseudorandom generators that fool functions of halfspaces (threshold functions) under a very broad class of product distributions. This class includes not only familiar cases such as the uniform distribution on the discrete cube, the uni

Externí odkaz: http://arxiv.org/abs/1001.1593

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Rapid sampling of all-atom peptides using a library-based polymer-growth approach

Autor: Mamonov, A. B., Zhang, X., Zuckerman, D. M.

We adapted existing polymer growth strategies for equilibrium sampling of peptides described by modern atomistic forcefields with implicit solvent. The main novel feature of our approach is the use of pre-calculated statistical libraries of molecular

Externí odkaz: http://arxiv.org/abs/0910.2495

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