A5102722564- Spectroscopy and Quantum Chemical Studies
- Biotin and Related Studies
- Chemical Synthesis and Analysis
- Chemistry and Chemical Engineering
- Click Chemistry and Applications
- Free Radicals and Antioxidants
- Computational Drug Discovery Methods
RWTH Aachen University
2023-2025
Lead Discovery Center (Germany)
2017
Predicting the physicochemical properties of ionizable solutes, including solubility and lipophilicity, is broad significance. Such predictions rely on accurate determination solvation free energies for ions. However, limited availability high-quality reference data poses a challenge in developing accurate, inexpensive computational prediction methods. In this study, we address both issues quality availability. We present three databases models related to ionic phenomena: 1 (1) 8,241 pK...
Predicting the physicochemical properties of ionizable solutes, including solubility and lipophilicity, is broad significance. Such predictions rely on accurate determination solvation free energies for ions. However, limited availability high-quality reference data poses a challenge in developing accurate, inexpensive computational prediction methods. In this study, we address both issues quality availability. We present three databases models related to ionic phenomena: 1 (1) 8,241 pK...
Predicting the physicochemical properties of ionizable solutes, including solubility and lipophilicity, is broad significance. Such predictions rely on accurate determination solvation free energies for ions. However, limited availability high-quality reference data poses a challenge in developing accurate, inexpensive computational prediction methods. In this study, we address both issues quality availability. We present three databases models related to ionic phenomena: 1 (1) 8,241 pK...