A method for optimizing potential-energy functions by a hierarchical design of the potential-energy landscape: Application to the UNRES force field
نویسندگان
چکیده
منابع مشابه
A method for optimizing potential-energy functions by a hierarchical design of the potential-energy landscape: application to the UNRES force field.
A method for optimizing potential-energy functions of proteins is proposed. The method assumes a hierarchical structure of the energy landscape, which means that the energy decreases as the number of native-like elements in a structure increases, being lowest for structures from the native family and highest for structures with no native-like element. A level of the hierarchy is defined as a fa...
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15 صفحه اولDesign of a Protein Potential Energy Landscape by Parameter Optimization
We propose an automated protocol for designing the energy landscape of a protein energy function by optimizing its parameters. The parameters are optimized so that not only the global minimum energy conformation becomes native-like, but also the conformations distinct from the native structure have higher energies than those close to the native one. We classify low-energy conformations into thr...
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ژورنال
عنوان ژورنال: Proceedings of the National Academy of Sciences
سال: 2002
ISSN: 0027-8424,1091-6490
DOI: 10.1073/pnas.032675399