David W. Kastner

According to our database, David W. Kastner authored at least 4 papers between 2021 and 2026.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2026

QuantumPDB: A Workflow for High-Throughput Quantum Cluster Model Generation from Protein Structures.

David W. Kastner, Weiliang Luo, Wilson Ho, Clorice R. Reinhardt, Allison Keys, Heather J. Kulik

J. Chem. Inf. Model., 2026

2024

Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplify.

Freya Edholm, Aditya Nandy, Clorice R. Reinhardt, David W. Kastner, Heather J. Kulik

J. Comput. Chem., 2024

2022

Rapid Exploration of a 32.5M Compound Chemical Space with Active Learning to Discover Density Functional Approximation Insensitive and Synthetically Accessible Transitional Metal Chromophores.

Chenru Duan, Aditya Nandy, Gianmarco Terrones, David W. Kastner, Heather J. Kulik

CoRR, 2022

2021

MOFSimplify: Machine Learning Models with Extracted Stability Data of Three Thousand Metal-Organic Frameworks.

Aditya Nandy, Gianmarco Terrones, Naveen Arunachalam, Chenru Duan, David W. Kastner, Heather J. Kulik

CoRR, 2021