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Biochemistry|June 17, 2025
Role of Active Site Residues and Weak Noncovalent Interactions in Substrate Positioning in N,N-DimethylformamidaseClorice R Reinhardt, David W Kastner, Heather J Kulik
The Journal of Physical Chemistry. B|May 24, 2022
Influence of the Greater Protein Environment on the Electrostatic Potential in Metalloenzyme Active Sites: The Case of Formate DehydrogenaseAzadeh Nazemi, Adam H Steeves, David W Kastner, et al.
Chemical Science|December 13, 2024
The energetic landscape of CH-π interactions in protein-carbohydrate bindingAllison M Keys, David W Kastner, Laura L Kiessling, et al.
The Journal of Biological Chemistry|June 16, 2025
CH-π interactions confer orientational flexibility in protein-carbohydrate binding sitesAllison M Keys, David W Kastner, Laura L Kiessling, et al.
Journal of Chemical Theory and Computation|March 23, 2026
pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field AnalysisMelissa T Manetsch, David W Kastner, Yuriy Román-Leshkov, et al.
Journal of Computational Chemistry|October 24, 2023
Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplifyFreya Edholm, Aditya Nandy, Clorice R Reinhardt, et al.
JACS Au|March 6, 2023
Active Learning Exploration of Transition-Metal Complexes to Discover Method-Insensitive and Synthetically Accessible ChromophoresChenru Duan, Aditya Nandy, Gianmarco G Terrones, et al.
Scientific Data|March 12, 2022
MOFSimplify, machine learning models with extracted stability data of three thousand metal-organic frameworksAditya Nandy, Gianmarco Terrones, Naveen Arunachalam, et al.
Journal of Chemical Information and Modeling|May 5, 2026
QuantumPDB: A Workflow for High-Throughput Quantum Cluster Model Generation from Protein StructuresDavid W Kastner, Weiliang Luo, Wilson Ho, et al.
ACS Central Science|October 27, 2025
High-Throughput Discovery of Ferrocene Mechanophores with Enhanced Reactivity and Network TougheningIlia Kevlishvili, Jafer Vakil, David W Kastner, et al.
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