David W Kastner

15PUBLICATIONS
43CO-AUTHORS
Computational chemistryBiologically active moleculesStatistical mechanics, physical combinatorics and mathematical aspects of condensed matterPhysical properties of materialsFree radical chemistry
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Publications (15)

|May 05, 2026
QuantumPDB: A Workflow for High-Throughput Quantum Cluster Model Generation from Protein Structures.

|Apr 15, 2026
Mammalian-like steroidogenesis in plants gives rise to endocrine-mimetic cardenolides.

|Mar 23, 2026
pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis.

Melissa T Manetsch, David W Kastner, Yuriy Román-Leshkov

|Oct 27, 2025
High-Throughput Discovery of Ferrocene Mechanophores with Enhanced Reactivity and Network Toughening.

Ilia Kevlishvili, Jafer Vakil, David W Kastner

|Aug 13, 2025
Tracing the stepwise Darwinian evolution of a plant halogenase.

Colin Y Kim, David W Kastner, Andrew J Mitchell

|Jun 17, 2025
Role of Active Site Residues and Weak Noncovalent Interactions in Substrate Positioning in N,N-Dimethylformamidase.

Clorice R Reinhardt, David W Kastner, Heather J Kulik

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Frequent Collaborators

13 joint publications

Heather J Kulik

4 joint publications

Jing-Ke Weng

3 joint publications

Colin Y Kim

2 joint publications

Allison M Keys