catalyst design
收藏NIAID Data Ecosystem2026-03-12 收录
下载链接：
https://figshare.com/articles/dataset/catalyst_design/14730954
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资源简介：
data supporting the manuscript "Globally Optimized Molecular Embeddings for Dynamic Reaction Solvate Shell Optimization and Active Site Design -- From abstract catalyst design via electric field optimization back to the real world", by Dominik Behrens and Bernd Hartke, submitted to "Topics in Catalysis" on 2021-06-04.For the Menshutkin SN2 reaction in acetone, and for ketosteroid isomerase, globally optimized structures (as xyz files, without and with partial charges) and NEB log files.
创建时间：
2021-06-04
