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- W1014994518 abstract "This chapter discusses the modeling of side chains, loops, and insertions in proteins. It describes a hybrid approach to structural modeling that combines the detection, extension, and application of statistical trends in known protein structures with the identification of energetic fingerprints that characterize well-folded, globular proteins. All methods based on the application of statistical trends incur exceptions. However, the exceptions are also shown to follow readily identifiable statistical trends. To find and use the trends and fingerprints, side-chain and main-chain modeling can be considered to be loosely coupled problems that can be solved in an iterative fashion. The statistical trends show that relatively small databases comprised of well-determined, experimental structures are sufficient for many applications under two conditions. First, the databases must be representative of the modeling problems under consideration. Second, even high-resolution, well-refined structures are not of uniform quality. The chapter shows the way the statistical trends and energetic fingerprints can be combined to create main-chain and side-chain modeling methodologies that are generally applicable; these methods require significantly less disk storage space than conformational search methods, are CPU efficient, and generate model structures that are fully reproducible. The energetic fingerprints can frequently distinguish “incorrect” from “correct” structures and are relatively insensitive to small parameterization inconsistencies, simplified force field formulations, and coordinate errors typical of most modeling applications." @default.
- W1014994518 created "2016-06-24" @default.
- W1014994518 creator A5076499540 @default.
- W1014994518 creator A5081923767 @default.
- W1014994518 date "1991-01-01" @default.
- W1014994518 modified "2023-09-23" @default.
- W1014994518 title "[9] Modeling of side chains, loops, and insertions in proteins" @default.
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- W1014994518 doi "https://doi.org/10.1016/0076-6879(91)02011-w" @default.
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