【Quantum Chemistry】
- ECD computing service (absolute configuration determination)
- Quantum chemical compute
- QM、QM/MM、QM/MD
- Catalytic reaction mechanism compute
- transition-state search and energy compute
- Chemical reaction pathway and potential energy surface compute
- Spectral compute and resonance frequency compute
- Thermodynamic properties compute
- Simulation of enzyme catalytic mechanism
More details are available at：《中大唯信量化计算服务指南》
【Chemoinformatics Services】
- Chemical structure entry, format conversion, retrieval, export, online or offline management and sharing
- Physicochemical properties prediction and molecular descriptors compute
- 3D structure simulation, energy optimization, visualization and diagrammatic drawing
- NMR and infrared spectrum prediction