Workflows

Each workflow guide brings together the science, submission instructions, API and stjames references, available validation, and related reading. Choose a workflow below.

New to Rowan? Start with Getting Started or Set up the Python API.

Molecular modeling

Visit Quantum chemistry and NNPs for references on quantum chemistry, methods and basis sets, optimization modes, and periodic systems. The individual workflow guides link to the references relevant to their settings.

• Calculation
  • Single-point energy
  • Geometry optimization
  • Optimization and frequencies
  • Transition-state optimization
  • Excited-state calculation (TDDFT)
• Conformer search
• Solvent-dependent conformer search
• Scan
• Multistage optimization
• Orbitals calculation
• Intrinsic reaction coordinate
• Double-ended transition state (TS) search
• Strain calculation
• Interaction energy decomposition
• Phonons
• Surface energy

Property prediction

• Macroscopic pKa prediction
• Blood–brain-barrier permeability
• Microscopic pKa prediction
• Redox potential prediction
• Fukui indices and global electrophilicity
• Tautomer search
• LogP prediction
• Solubility prediction
• Hydrogen-bond-basicity prediction
• Bond-dissociation energy
• Spin state prediction
• Membrane permeability
• ADME-tox prediction

Protein–ligand

• Protein preparation
• Docking
• Binding affinity
• Protein–ligand co-folding
• Protein molecular dynamics
• Pose-analysis MD
• Protein binder design
• MSA
• Batch docking
• Free-energy perturbation

Spectrometry

• NMR prediction
• Ion-mobility mass spectrometry prediction

Cheminformatics

• Descriptors calculation