Scientific Engines
Powerful computational engines integrated into VERA for molecular modeling, simulations, and data analysis across multiple scientific domains.
Engine Capabilities
Discover the computational power behind VERA's scientific engines
Integrated Scientific Engines
All major computational chemistry tools integrated into a single platform
GPU Acceleration
CUDA-accelerated calculations for faster molecular docking and simulations
Workflow Integration
Seamless data flow between different scientific engines and tools
Advanced Visualization
Interactive 3D molecular viewers and comprehensive result analysis
Molecular Docking
AutoDock Vina and Vina GPU integration for drug discovery and virtual screening
Key Features:
- AutoDock Vina CPU and GPU acceleration
- Receptor and ligand preparation
- Grid search and parameter optimization
- Docking results analysis and visualization
- High-throughput screening workflows
Molecular Dynamics
GROMACS simulation workflows for protein dynamics and trajectory analysis
Key Features:
- Full GROMACS molecular dynamics suite
- Protein structure preparation (pdb2gmx)
- Energy minimization protocols
- NVT/NPT equilibration
- Production MD runs and analysis
Cheminformatics
RDKit and OpenBabel molecular processing and structure manipulation
Key Features:
- Molecular structure minimization
- 3D conformer generation (ETKDG)
- 2D structure drawing and analysis
- Format conversion between molecular types
- Molecular descriptor calculations
Machine Learning
Scikit-learn integration with 8+ ML algorithms for data analysis
Key Features:
- 8+ machine learning algorithms
- Train-test split and cross-validation
- Model evaluation and statistical metrics
- Clustering (K-means, Agglomerative)
- Principal component analysis (PCA)