Exploring high-dimensional free energy landscapes of chemical reactions

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Awasthi, Shalini; Nair, Nisanth N.;
(2018)

Molecular dynamics (MD) techniques are widely used in computing free energy changes for conformational transitions and chemical reactions, mainly in condensed matter systems. Most of the MD‐based approaches employ biased sampling of a priori selected coarse‐grained coor... View more
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