{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,14]],"date-time":"2026-01-14T15:28:03Z","timestamp":1768404483876,"version":"3.49.0"},"reference-count":37,"publisher":"Oxford University Press (OUP)","issue":"1","license":[{"start":{"date-parts":[[2023,12,14]],"date-time":"2023-12-14T00:00:00Z","timestamp":1702512000000},"content-version":"vor","delay-in-days":22,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["1R35 GM134864"],"award-info":[{"award-number":["1R35 GM134864"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["1RF1 AG071675"],"award-info":[{"award-number":["1RF1 AG071675"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["1R01 AT012053"],"award-info":[{"award-number":["1R01 AT012053"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["2210963"],"award-info":[{"award-number":["2210963"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Passan Foundation"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2023,11,22]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Molecular dynamics (MD) is the primary computational method by which modern structural biology explores macromolecule structure and function. Boltzmann generators have been proposed as an alternative to MD, by replacing the integration of molecular systems over time with the training of generative neural networks. This neural network approach to MD enables convergence to thermodynamic equilibrium faster than traditional MD; however, critical gaps in the theory and computational feasibility of Boltzmann generators significantly reduce their usability. Here, we develop a mathematical foundation to overcome these barriers; we demonstrate that the Boltzmann generator approach is sufficiently rapid to replace traditional MD for complex macromolecules, such as proteins in specific applications, and we provide a comprehensive toolkit for the exploration of molecular energy landscapes with neural networks.<\/jats:p>","DOI":"10.1093\/bib\/bbad456","type":"journal-article","created":{"date-parts":[[2023,12,14]],"date-time":"2023-12-14T16:06:45Z","timestamp":1702570005000},"source":"Crossref","is-referenced-by-count":2,"title":["Differentiable rotamer sampling with molecular force fields"],"prefix":"10.1093","volume":"25","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5301-9459","authenticated-orcid":false,"given":"Congzhou M","family":"Sha","sequence":"first","affiliation":[{"name":"Department of Engineering Science and Mechanics, Penn State University, University Park , PA USA"},{"name":"Department of Pharmacology, Penn State College of Medicine , Hershey, PA USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7768-2802","authenticated-orcid":false,"given":"Jian","family":"Wang","sequence":"additional","affiliation":[{"name":"Department of Pharmacology, Penn State College of Medicine , Hershey, PA USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8225-4025","authenticated-orcid":false,"given":"Nikolay V","family":"Dokholyan","sequence":"additional","affiliation":[{"name":"Department of Engineering Science and Mechanics, Penn State University, University Park , PA USA"},{"name":"Department of Pharmacology, Penn State College of Medicine , Hershey, PA USA"},{"name":"Department of Biochemistry and Molecular Biology, Penn State College of Medicine , Hershey, PA USA"},{"name":"Department of Chemistry , Penn State University, , PA USA"},{"name":"University Park , Penn State University, , PA USA"},{"name":"Department of 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