Supplementary data
Supplementary data for the paper "Predicting Enantioselectivity via Kinetic Simulations on Gigantic Reaction Path Networks" The contents of the file are listed below. rcmconly_EQ_popl.rrm_1 contains reaction yield for each EQ.rcmconly_kINP.rrm_1 contains the free energy for each
Supplementary data for the paper “Predicting Enantioselectivity via Kinetic Simulations on Gigantic Reaction Path Networks”
The contents of the file are listed below.
rcmconly_EQ_popl.rrm_1 contains reaction yield for each EQ.
rcmconly_kINP.rrm_1 contains the free energy for each EQ.
rcmconly_sim.log_1 contains the traffic volume for each EQ.
rcmconly_PARAM.rrm contains the parameters for the kinetic simulation.
repath_EQ_list.log contains all EQ geometries and the corresponding energy and eigenvalues.
repath_PT_list.log contains all TS geometries and the corresponding energy and eigenvalues.
This study was funded by the Japan Science and Technology Agency (JST) (ERATO Grant Numbers JPMJER1903), JSPS-WPI, and JST-FOREST (Y.H. JPMJFR2221), JSPS KAKENHI Grant Numbers JP24H02219 (M.G.) in Transformative Research Areas (A) JP24A202 Integrated Science of Synthesis by Chemical Structure Reprogramming (SReP), KAKENHI (Grant-in-Aid for Transformative Research Areas (B), grant number JP23H03808), JSPS KAKENHI with grant number JP25H00423 (R.S., Y.H., A.V., and S.M.).
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Files are hosted on the source repository. Click download to access the full dataset.