Efficient Amino Acid Conformer Search with Bayesian Optimization

Keyphrases

• Low Energy 100%
• Computational Cost 100%
• Amino Acids 100%
• Bayesian Optimization 100%
• Quantum Chemical Methods 100%
• Transferability 50%
• Active Learning 50%
• Search Space 50%
• Fast Method 50%
• High Dimension 50%
• Aspartic Acid 50%
• Single Point 50%
• Cysteine 50%
• Tryptophan 50%
• Structure Relaxation 50%
• Molecular Conformers 50%

Chemistry

• Conformational Isomer 100%
• Amino Acid 100%
• Relaxation 16%
• Quantum Chemistry 16%
• Chemical Method 16%
• Cysteine 16%
• Tryptophan 16%
• Aspartic Acid 16%
• Serine 16%