A hybrid modeling strategy using Nuclear Overhauser Effect data with contact information

Tae Rae Kim, Sunyoung Ji, Sanghyuk Lee, In Sun Chu, Seokmin Shin, Jinhyuk Lee

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


A hybrid modeling strategy using readily assigned Nuclear Overhauser Effect (NOE) data and main chain N-O contact information from homology template proteins is suggested. They are designed to be complementary. The strategy yields structures with reasonable root-mean square distance (RMSD) and NOE violation. When compared to homology-modeled structures, the hybrid-modeled structures are better in terms of RMSD, RMS NOE violation, and protein-like scores, although the number of used restraints is smaller than the homology modeling. The structure itself can be used as a theoretically modeled structure and also as a starting point for further NOE data assignment in structure determination.

Original languageEnglish
Pages (from-to)190-194
Number of pages5
JournalChemical Physics Letters
StatePublished - 3 Dec 2012

Bibliographical note

Funding Information:
This Letter is supported by Grants from the ‘ Korean Research Institute of Bioscience and Biotechnology Research Initiative Program ’; and the Korean Ministry of Education, Science and Technology (MEST) under Grant numbers 2012R1A1A2002676 . S.S. acknowledges support by the National Research Foundation of Korea (NRF) Grants funded by the Korea government (MEST) (Nos. 2007-0056343 and 2009-0079594 ). PLSI supercomputing resources of Korea Institute of Sciences and Technology Information support this Letter.


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