Science

Learn how Rowan runs its calculations and workflows.

This section of Rowan's documentation is focused on helping you understand the basics of quantum chemistry and how Rowan's workflows operate.

Quantum chemistry

If you don't have a PhD in theoretical chemistry, then you probably don't know everything there is to know about DFT functionals, optimization convergence, etc.—and that's ok! We've written guides to help you learn the important parts of electronic structure theory. Start with our overview, or learn more about a specific topic:

• Hartree–Fock and density-functional theory methods
• Basis sets
• Post hoc corrections
• Molecular and periodic geometry optimization
• Vibrational frequencies and thermochemistry

Workflows

Many applications of quantum chemistry require running a series of calculations at different levels of theory and scaling the final answer to compare to experiment. While expert users will typically want to perform all steps themselves, Rowan has also developed standard workflows that balance accuracy and efficiency for various tasks.

Molecular modeling

• Calculation: for computing single-point energies, optimizing structures, and predicting IR & UV-Vis specta
• Conformer search for conformer generation/search, clustering, refinement, and scoring
• Solvent-dependent conformer search
• Scan for one- and two-dimensional bond, angle, and dihedral scans
• Multistage optimization
• Electronic properties calculation for calculating orbitals, electrostatic potential, and bond orders
• Intrinsic reaction coordinate (IRC) calculation
• Double-ended transition state (TS) search for finding guess transition states.
• Strain calculation
• Interaction energy decomposition

Property prediction

• Macroscopic pK_a, logD, and blood–brain-barrier prediction
• Microscopic pK_a prediction for ab initio prediction of microscopic pK_a values in water
• Redox potential prediction for rapid prediction of reduction and oxidation potentials
• Fukui index and global electrophilicity calculation
• Tautomer search for tautomer enumeration, refinement, and scoring
• Solubility prediction in aqueous and non-aqueous solvents
• LogP prediction with Chemprop, Crippen, or COSMO-RS
• Hydrogen-bond acceptor and hydrogen-bond donor strength prediction
• Bond-dissociation-energy prediction
• Spin state energetics prediction.
• ADME-Tox prediction with ADMET-AI
• Membrane permeability prediction

Protein–ligand

• Docking
• Protein–ligand co-folding
• Protein preparation
• Protein molecular dynamics
• Protein binder design
• Pocket detection
• Multiple sequence alignment (MSA)
• Batch docking
• Analogue docking
• Relative binding free-energy perturbation

Spectrometry

• Nuclear magnetic resonance (NMR) prediction
• Ion-mobility mass spectrometry prediction

Cheminformatics

• 2D and 3D descriptors calculation with xTB and Mordred