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conformational space

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3 results in Keywords: conformational space

Physical Chemistry

WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets

Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mario Barbatti

Version 1 posted 19 September 2022

376

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Theoretical and Computational Chemistry

Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings

Jessica Braun, Paul Katzberger, Gregory A. Landrum, Sereina Riniker

Version 1 posted 23 August 2024

311

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Theoretical and Computational Chemistry

Explore protein conformational space with variational autoencoder

Hao Tian, Xi Jiang, Francesco Trozzi, Sian Xiao, Eric Larson, Peng Tao

Version 1 posted 23 September 2021

648

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