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ProCS15: A DFT-based chemical shift predictor for backbone and Cβ atoms in proteins
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Abstract.tex
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An_overview_of_the_terms__.tex
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Delta_sigma_i__HB_in__.tex
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Delta_sigma_i__H_alpha__.tex
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Delta_sigma_i__RC_is__.tex
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Delta_sigma_i___w__.tex
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In_the_case_of_CA__.tex
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In_the_case_of_GB3__.tex
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Several_structures_failed_in_the__.tex
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The_OPBE_6_31G_d__.tex
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The_OPBE_6_31G_d__1.tex
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While_ProCS15_does_not_reproduce__.tex
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authors.tex
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begin_table_label_table_ensembles__.tex
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begin_table_label_table_terms__.tex
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begin_table_label_table_vsexp__.tex
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begin_table_label_table_vsqm__.tex
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header.tex
layout.md
screenshot_756.jpg
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section_Abstract_xx__.tex
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section_Acknowledgements_This_work_was__.tex
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section_Introduction_Chemical_shifts_hold__.tex
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section_Methodology_subsection_Backbone_scans__.tex
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section_Results_and_Discussion_subsection__.tex
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section_Summary_and_Outlook_In__.tex
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section_Theory_ProCS15_computes_the__.tex
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subsection_Benchmarking_ProCS15_against_full__.tex
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subsection_Comparison_to_experimental_chemical__.tex
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subsection_Comparison_to_experimental_chemical__1.tex
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subsection_Hydrogen_bond_scans_label__.tex
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subsection_NMR_calculations_and_protein__.tex
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title.tex
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