Adam H. Steeves

Publications

1. Influence of the Greater Protein Environment on the Electrostatic Potential in Metalloenzyme Active Sites: The Case of Formate Dehydrogenase (2022)
2. Harder, better, faster, stronger: large-scale QM and QM/MM for predictive modeling in enzymes and proteins (2022)
3. Large-scale Screening Reveals Geometric Structure Matters More than Electronic Structure in Bioinspired Catalyst Design of Formate Dehydrogenase Mimics (2022)
4. Computational Discovery of Transition-Metal Complexes: From High-throughput Screening to Machine Learning (2021)
5. Quantifying the Long-Range Coupling of Electronic Properties in Proteins with Ab Initio Molecular Dynamics (2021)
6. Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases (2019)
7. The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: The Case of SyrB2/SyrB1 (2019)
8. Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation (2019)
9. Leveraging Cheminformatics Strategies for Inorganic Discovery: Application to Redox Potential Design (2017)
10. Harnessing Organic Ligand Libraries for First-Principles Inorganic Discovery: Indium Phosphide Quantum Dot Precursor Design Strategies (2017)
11. Ab initio investigation of high multiplicity Σ+–Σ+ optical transitions in the spectra of CN and isoelectronic species (2009)