TY - JOUR
T1 - A hybrid modeling strategy using Nuclear Overhauser Effect data with contact information
AU - Kim, Tae Rae
AU - Ji, Sunyoung
AU - Lee, Sanghyuk
AU - Chu, In Sun
AU - Shin, Seokmin
AU - Lee, Jinhyuk
N1 - 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.
PY - 2012/12/3
Y1 - 2012/12/3
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84869096906&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2012.09.074
DO - 10.1016/j.cplett.2012.09.074
M3 - Article
AN - SCOPUS:84869096906
SN - 0009-2614
VL - 554
SP - 190
EP - 194
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -