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SAM simulation analysis

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posted on 2018-02-21, 08:50 authored by Christof JaegerChristof Jaeger
Analysis of interatomic distances for NOE NMR fitting before and after clustering into individual conformer clusters c1-c6.

Data for 3 different simulations: HF parameterisation, PCM parameterisation and inverted R-S isomer with PCMfitting.

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    MD; Molecular Dynamicsdata analysis procedureComputational Chemistry

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    CC BY 4.0

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