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NMR Structure Calculator
The NMR Structure Calculator uses the torsion angle molecular dynamics (TAMD), an implicit solvent model (GBSW), and various restraint potentials in CHARMM to calculate, refine, and analyze biomolecular structures based on NMR restraints such as NOEs, dihedral angles, and RDCs.

You can initiate NMR structure determination by uploading the sequence information and NMR restraints in various formats.

NOTE: This facility is now under tests. Please, contact us if you would like to test it before the official release.

Structure Calculation - Starts from an extended structure or amino acid sequence with various NMR restraints to calculate multiple protein structure

Upload PDB File:
PDB Format: RCSB CHARMM

Sequence:

NOE Restraint:
RDC Restraint:
DIHE Restraint:
Add more RDC Restraint

Next Step:
Structure Calculation

Structure Refinement - Starts from multiple NMR structure models to refine each model

Upload PDB File:
PDB Format: RCSB CHARMM

NOE Restraint:
RDC Restraint:
DIHE Restraint:
Add more RDC Restraint

Next Step:
Structure Refinement