Combining Experiments and Simulations Using the Maximum Entropy Principle
نویسندگان
چکیده
منابع مشابه
Combining Experiments and Simulations Using the Maximum Entropy Principle
A key component of computational biology is to compare the results of computer modelling with experimental measurements. Despite substantial progress in the models and algorithms used in many areas of computational biology, such comparisons sometimes reveal that the computations are not in quantitative agreement with experimental data. The principle of maximum entropy is a general procedure for...
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Molecular dynamics (MD) simulations allow the investigation of the structural dynamics of biomolecular systems with unrivaled time and space resolution. However, in order to compensate for the inaccuracies of the utilized empirical force fields, it is becoming common to integrate MD simulations with experimental data obtained from ensemble measurements. We review here the approaches that can be...
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ژورنال
عنوان ژورنال: PLoS Computational Biology
سال: 2014
ISSN: 1553-7358
DOI: 10.1371/journal.pcbi.1003406