Learned Mappings for Targeted Free Energy Perturbation between Peptide Conformations
Learned Mappings for Targeted Free Energy Perturbation between Peptide Conformations
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Ithaca: Cornell University Library, arXiv.org
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English
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Ithaca: Cornell University Library, arXiv.org
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Targeted free energy perturbation uses an invertible mapping to promote configuration space overlap and the convergence of free energy estimates. However, developing suitable mappings can be challenging. Wirnsberger et al. (2020) demonstrated the use of machine learning to train deep neural networks that map between Boltzmann distributions for diff...
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Learned Mappings for Targeted Free Energy Perturbation between Peptide Conformations
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TN_cdi_proquest_journals_2829953484
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_proquest_journals_2829953484
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E-ISSN
2331-8422
DOI
10.48550/arxiv.2306.14010
