期刊
NATURE METHODS
卷 14, 期 1, 页码 71-73出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/NMETH.4067
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资金
- NIH [GM072558, GM084953]
- University of Maryland Computer-Aided Drug Design Center, XSEDE [TG-MCA98N017, TG-MCB090003]
- Alexander von Humboldt Foundation
The all-atom additive CHARMM36 protein force field is widely used in molecular modeling and simulations. We present its refinement, CHARMM36m (http://mackerell.umaryland. edu/charmm_ff.shtml), with improved accuracy in generating polypeptide backbone conformational ensembles for intrinsically disordered peptides and proteins.
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