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231224s2016 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24039
|2 doi
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|a eng
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| 100 |
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|a Bello-Rivas, Juan M
|e verfasserin
|4 aut
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| 245 |
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|a Simulations of thermodynamics and kinetics on rough energy landscapes with milestoning
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|c 2016
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 25.10.2016
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|a Date Revised 13.11.2018
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2015 Wiley Periodicals, Inc.
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|a We investigated by computational means the kinetics and stationary behavior of stochastic dynamics on an ensemble of rough two-dimensional energy landscapes. There are no obvious separations of temporal scales in these systems, which constitute a simple model for the behavior of glasses and some biomaterials. Even though there are significant computational challenges present in these systems due to the large number of metastable states, the Milestoning method is able to compute their kinetic and thermodynamic properties exactly. We observe two clearly distinguished regimes in the overall kinetics: one in which diffusive behavior dominates and another that follows an Arrhenius law (despite the absence of a dominant barrier). We compare our results with those obtained with an exactly-solvable one-dimensional model, and with the results from the rough one-dimensional energy model introduced by Zwanzig. © 2015 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, N.I.H., Extramural
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|a Research Support, Non-U.S. Gov't
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| 650 |
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|a ergodicity
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| 650 |
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4 |
|a first passage times
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| 650 |
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4 |
|a glasses
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| 650 |
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|a milestoning
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| 650 |
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4 |
|a molecular dynamics
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| 650 |
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|a Biocompatible Materials
|2 NLM
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| 700 |
1 |
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|a Elber, Ron
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 37(2016), 6 vom: 05. März, Seite 602-13
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:37
|g year:2016
|g number:6
|g day:05
|g month:03
|g pages:602-13
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|u http://dx.doi.org/10.1002/jcc.24039
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