Implementation of force distribution analysis for molecular dynamics simulations |
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| Authors: | Wolfram Stacklies Christian Seifert Frauke Graeter |
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| Affiliation: | (1) CAS-MPG Partner Institute and Key Laboratory for Computational Biology, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, 320 Yueyang Road, Shanghai, 200031, China;(2) HITS gGmbH, Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany |
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| Abstract: | Background The way mechanical stress is distributed inside and propagated by proteins and other biopolymers largely defines their function. Yet, determining the network of interactions propagating internal strain remains a challenge for both, experiment and theory. Based on molecular dynamics simulations, we developed force distribution analysis (FDA), a method that allows visualizing strain propagation in macromolecules. |
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