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• W2323759742 startingPage "4707" @default.
• W2323759742 abstract "We present a new method for estimating pathways for conformational transitions in macromolecules from the use of discrete molecular dynamics and biasing techniques based on a combination of essential dynamics and Maxwell-Demon sampling techniques. The method can work with high efficiency at different levels of resolution, including the atomistic one, and can help to define initial pathways for further exploration by means of more accurate atomistic molecular dynamics simulations. The method is implemented in a freely available Web-based application accessible at http://mmb.irbbarcelona.org/MDdMD ." @default.
• W2323759742 created "2016-06-24" @default.
• W2323759742 creator A5006399866 @default.
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• W2323759742 creator A5088134705 @default.
• W2323759742 date "2012-09-06" @default.
• W2323759742 modified "2023-10-17" @default.
• W2323759742 title "Finding Conformational Transition Pathways from Discrete Molecular Dynamics Simulations" @default.
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