Rotational Profiler

Key Features:

• Linear Least-Squares Torsion Fitting: Applies linear least-squares regression to derive torsional dihedral parameters that optimally fit empirical energy profiles to experimental or quantum-mechanical reference data.
• Force Field–Compatible Parameterization: Generates torsional parameters compatible with functional forms used in GROMOS, AMBER, OPLS, and CHARMM biomolecular force fields.

Scientific Applications:

• Molecular Mechanics Force Field Development: Supports derivation and optimization of torsional potentials for accurate classical molecular dynamics simulations.

Methodology:

Rotational Profiler fits torsional energy profiles over the complete 360° dihedral rotation using linear least-squares regression to minimize deviations between empirical and reference energies, producing parameter sets consistent with standard biomolecular force field functional forms.