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Structure determination

°  Analyze and merge an NMR ensemble This macro analyzes an NMR ensemble and merges the members into a single PDB file Written by: Elmar Krieger, Sander Nabuurs, Chris Spronk License: GNU GPL Last modified: 2022/10/17 Download: nmr_analyze.mcr °  Set default parameters for NMR structure determination This macro is included by others to set default parameters Written by: Elmar Krieger, Sander Nabuurs, Chris Spronk License: GNU GPL Last modified: 2022/09/20 Download: nmr_setdefaults.mcr °  Refine an NMR ensemble in explicit solvent This macro refines an NMR ensemble in explicit solvent (HOH or DMSO) to increase the accuracy Written by: Elmar Krieger, Sander Nabuurs, Chris Spronk License: GNU GPL Last modified: 2022/01/22 Download: nmr_refinesolvent.mcr °  Solve an NMR structure with fixed quality This macro solves an NMR structure based on a protein sequence and a restraint file in XPLOR format. Contrary to the normal nmr_solve macro, it refines only those structures in water, that match a quality criterion, and performs an unlimited number of folding runs until the ensemble has the requested size Written by: Elmar Krieger, Sander Nabuurs, Chris Spronk License: GNU GPL Last modified: 2019/09/15 Download: nmr_solvehiqual.mcr °  Solve an NMR structure This macro solves an NMR structure based on a protein sequence and a restraint file in XPLOR format Written by: Elmar Krieger, Sander Nabuurs, Chris Spronk License: GNU GPL Last modified: 2019/09/15 Download: nmr_solve.mcr °  Refine an NMR ensemble in vacuo This macro refines a roughly folded structure in vacuo to create a realistic fold Written by: Elmar Krieger, Sander Nabuurs, Chris Spronk License: GNU GPL Last modified: 2018/02/05 Download: nmr_refinevacuo.mcr °  Fold an ensemble of NMR structures This macro folds a structure from the stretched-out conformation using NMR restraints Written by: Elmar Krieger, Sander Nabuurs, Chris Spronk License: GNU GPL Last modified: 2018/02/05 Download: nmr_fold.mcr °  Solve an NMR structure This macro refines a single structure or structure ensemble (provided in PDB format) in vacuo & explicit solvent and finally analyzes the result Written by: Elmar Krieger, Sander Nabuurs, Chris Spronk License: GNU GPL Last modified: 2016/02/27 Download: nmr_refine.mcr