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Theoretical and Computational Chemistry

(3)

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Working Paper

(3)

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Conformer generation

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3 results in Keywords: Conformer generation

Theoretical and Computational Chemistry

Conformer Generation for Structure Based Drug Design: How Many and How Good?

Andrew McNutt, Fatimah Bisiriyu, Sophia Song, Ananya Vyas, Geoffrey Hutchison, David Koes

Version 1 posted 07 August 2023

431

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Theoretical and Computational Chemistry

PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent

Radu A. Talmazan, Maren Podewitz

Version 1 posted 23 May 2023

439

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Theoretical and Computational Chemistry

Moltiverse: Molecular Conformer Generation Using Enhanced Sampling Methods

Mauricio Bedoya, Francisco Adasme-Carreño, Paula Andrea Peña-Martínez, Camila Muñoz-Gutiérrez, Luciano Peña-Tejo, José C.E. Márquez Montesinos, Erix W. Hernández-Rodríguez, Wendy González, Leandro Martínez, Jans Alzate-Morales

Version 1 posted 05 November 2024

210

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