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ProCS15: A DFT-based chemical shift predictor for backbone and Cβ atoms in proteins
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Abstract.tex section_Abstract_The_OPBE_6_31G_d__.tex section_Introduction_Chemical_shifts_hold__.tex section_Theory_ProCS15_computes_the__.tex figures/screenshot_756/screenshot_756.jpg Delta_sigma_i__HB_in__.tex figures/Figure 5/screenshot_823.jpg Delta_sigma_i__H_alpha__.tex figures/Figure 6/screenshot_825.jpg Delta_sigma_i__RC_is__.tex Delta_sigma_i___w__.tex section_Methodology_subsection_Backbone_scans__.tex Several_structures_failed_in_the__.tex subsection_Hydrogen_bond_scans_label__.tex subsection_NMR_calculations_and_protein__.tex section_Results_and_Discussion_subsection__.tex subsection_Benchmarking_ProCS15_against_full__.tex In_the_case_of_CA__.tex begin_table_label_table_vsqm__.tex An_overview_of_the_terms__.tex In_the_case_of_GB3__.tex begin_table_label_table_terms__.tex subsection_Comparison_to_experimental_chemical__.tex The_OPBE_6_31G_d__1.tex xx__.tex While_ProCS15_does_not_reproduce__.tex begin_table_label_table_vsexp__.tex subsection_Comparison_to_experimental_chemical__1.tex begin_table_label_table_ensembles__.tex section_Summary_and_Outlook_In__.tex section_Acknowledgements_This_work_was__.tex