Published October 7, 2023
| Version 1
Dataset
Open
A computational insight on the aromatic amino acids conjugation with [Cp*Rh(H2O)3]2+ by using the MTD/FMO3 approach.
Authors/Creators
- 1. Department of Pharmacy, Università "G. D'Annunzio" Di Chieti-Pescara, Chieti, I-66100, Italy.
- 2. Lawrence Berkeley National Laboratory, University of California, Berkeley, CA 94720, United States.
Description
The zip file contains the 3D coordinates of the optimized structures, obtained by sampling each 1 ps of the EC1, EC2 and EC3 trajectories (MTD and MD calculations) and used as input geometries for FMO3 calculations.
Files
optimized-structures.zip
Files
(1.1 MB)
| Name | Size | Download all |
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md5:b452d2ce3bf1d3b10ea2b7dcd329a128
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1.1 MB | Preview Download |