Functionality
Program capabilities:
Ultra large 100,000+ atoms' protein systems.
Very fast advanced geometry optimization specially tuned for proteins.
Powerful control options for balancing between speed and accuracy.
Linear scaling COSMO solvation model.
Fast Multipole Method for evaluation of Coulomb integrals.
True variational linear scalability.
Semi-empirical Hamiltonians: MNDO, AM1, PM3, and PM5 (d-orbitals for transition metals).
Langevin and NTV Molecular Dynamics of proteins in gas-phase and COSMO.
Lennard-Jones energy correction.
Ligand optimization in QM/QM mode in gas-phase and COSMO.
Flexible-ligand high throughput docking in gas-phase and COSMO.
CM2 and CM3 charges.
Ligand conformation generator for ligand bound to protein.
Advanced geometry optimization options:
Recognition of protein structure from Cartesian coordinates.
Structured quality checking and verification.
Identification of various molecular fragments: amino acid backbone, side-chain, terminal atoms, water molecules, and counterions.
Intuitive and easy to use interface for specification of geometry optimization modes through definition of particular fragments or amino acid numbers.
Keyword based recognition and on-fly optimization of drug molecules in the enzyme cavity.
Fast multipole method:
Assures very low memory requirement, extremely fast calculation of large systems and high accuracy of evaluation of Coulomb interactions.
Provides flexible control over resource consumption.
True variational linear scaling method:
Retains high accuracy for short localized molecular orbitals (the shorter the LMOs the less RAM is consumed).
Provides an optimal user-controllable balance between speed and accuracy.
The built-in mechanism for accuracy validation allows comparison of molecular properties in connection with particular keyword options.
