"pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial ..."

Mayk C. Ramos et al. (2021)

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DOI: 10.1021/ACS.JCIM.0C01438

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type: Journal Article

metadata version: 2023-08-28

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Mayk C. Ramos, Patrick K. Quoika, Vitor A. C. Horta, Douglas Mota Dias, Elan G. Costa, Jorge Luís Machado do Amaral, Luigi M. Ribeiro, Klaus R. Liedl, Bruno A. C. Horta:
pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules. J. Chem. Inf. Model. 61(4): 1539-1544 (2021)

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