Correction to: TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids.

J Cheminform

Centro Singular de Investigacion en Quimica Bioloxica E Materiais Moleculares (CIQUS), Universidade de Santiago de Compostela, 15782, Santiago de Compostela, Spain.

Published: March 2022

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8922908PMC
http://dx.doi.org/10.1186/s13321-022-00585-9DOI Listing

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Correction to: TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids.

J Cheminform

March 2022

Centro Singular de Investigacion en Quimica Bioloxica E Materiais Moleculares (CIQUS), Universidade de Santiago de Compostela, 15782, Santiago de Compostela, Spain.

View Article and Find Full Text PDF

This work presents a protocol designed to study hydrogen abstraction reactions by atomic hydrogen in molecules with multiple conformations. The protocol starts with the search and location of the conformers of the equilibrium structures using the TorsiFlex program. By a simple modification of the starting geometry of reactants, a Python script generates the input for the hydrogen abstraction transition states.

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