Journal
PROTEIN SCIENCE
Volume 29, Issue 1, Pages 100-110Publisher
WILEY
DOI: 10.1002/pro.3745
Keywords
hydrogen bond; protein; potential of mean force; structure determination
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Funding
- National Institutes of Health Intramural research Program of the Center for Information Technology
- National Institutes of Health Intramural Research Program of the National Institute of Diabetes and Digestive and Kidney Diseases
- NATIONAL INSTITUTE OF DIABETES AND DIGESTIVE AND KIDNEY DISEASES [ZIADK029023] Funding Source: NIH RePORTER
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We introduce a new hydrogen bonding potential of mean force generated from high-quality crystal structures for use in Xplor-NIH structure calculations. This term applies to hydrogen bonds involving both backbone and sidechain atoms. When used in structure refinement calculations of 10 example protein systems with experimental distance, dihedral and residual dipolar coupling restraints, we demonstrate that the new term has superior performance to the previously developed hydrogen bonding potential of mean force used in Xplor-NIH.
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