{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,8]],"date-time":"2026-10-08T12:56:09Z","timestamp":1791464169307,"version":"4.3.4"},"reference-count":68,"publisher":"Royal Society of Chemistry (RSC)","license":[{"start":{"date-parts":[[2026,10,8]],"date-time":"2026-10-08T00:00:00Z","timestamp":1791417600000},"content-version":"vor","delay-in-days":280,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/3.0\/"}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["RSC Adv."],"abstract":"<jats:p>Accurate energies do not guarantee accurate landscapes.<\/jats:p>","DOI":"10.1039\/d6ra05346g","type":"journal-article","created":{"date-parts":[[2026,10,8]],"date-time":"2026-10-08T12:11:27Z","timestamp":1791461487000},"update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Using structure to evaluate the accuracy and transferability of machine learning potentials of biomolecules"],"prefix":"10.1039","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0207-513X","authenticated-orcid":false,"given":"Lejla \u0160.","family":"Biberi\u0107","sequence":"first","affiliation":[{"name":"Department of Biomolecular and Chemical Engineering, North Carolina State University, Raleigh, North Carolina, 27607, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8497-7588","authenticated-orcid":false,"given":"Nisarg","family":"Joshi","sequence":"additional","affiliation":[{"name":"Department of Biomolecular and Chemical Engineering, North Carolina State University, Raleigh, North Carolina, 27607, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6727-2957","authenticated-orcid":false,"given":"Jim","family":"Pfaendtner","sequence":"additional","affiliation":[{"name":"Department of Biomolecular and Chemical Engineering, North Carolina State University, Raleigh, North Carolina, 27607, USA"},{"name":"Department of Chemistry, North Carolina State University, Raleigh, North Carolina, 27607, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D6RA05346G\/cit1\/1","doi-asserted-by":"publisher","first-page":"e1494","DOI":"10.1002\/wcms.1494","volume":"11","author":"Seritan","year":"2021","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"D6RA05346G\/cit2\/1","doi-asserted-by":"publisher","first-page":"106853","DOI":"10.1016\/j.cpc.2019.07.016","volume":"246","author":"Motamarri","year":"2020","journal-title":"Comput. Phys. Commun."},{"key":"D6RA05346G\/cit3\/1","doi-asserted-by":"crossref","first-page":"6281","DOI":"10.1021\/acs.jcim.4c00823","volume":"64","author":"van Gunsteren","year":"2024","journal-title":"J. Chem. Inf. Model."},{"key":"D6RA05346G\/cit4\/1","doi-asserted-by":"crossref","first-page":"10037","DOI":"10.1021\/acs.chemrev.0c00868","volume":"121","author":"Behler","year":"2021","journal-title":"Chem. Rev."},{"key":"D6RA05346G\/cit5\/1","doi-asserted-by":"crossref","first-page":"10142","DOI":"10.1021\/acs.chemrev.0c01111","volume":"121","author":"Unke","year":"2021","journal-title":"Chem. Rev."},{"key":"D6RA05346G\/cit6\/1","doi-asserted-by":"crossref","first-page":"9816","DOI":"10.1021\/acs.chemrev.1c00107","volume":"121","author":"Keith","year":"2021","journal-title":"Chem. Rev."},{"key":"D6RA05346G\/cit7\/1","doi-asserted-by":"crossref","first-page":"4790","DOI":"10.1039\/D5CS00104H","volume":"54","author":"Xia","year":"2025","journal-title":"Chem. Soc. Rev."},{"key":"D6RA05346G\/cit8\/1","doi-asserted-by":"crossref","first-page":"174106","DOI":"10.1103\/PhysRevB.107.174106","volume":"107","author":"Kandy","year":"2023","journal-title":"Phys. Rev. B"},{"key":"D6RA05346G\/cit9\/1","doi-asserted-by":"crossref","first-page":"9414","DOI":"10.1021\/acs.jpca.1c05819","volume":"125","author":"Hajibabaei","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"D6RA05346G\/cit10\/1","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1038\/s41524-024-01481-6","volume":"10","author":"Perego","year":"2024","journal-title":"npj Comput. Mater."},{"key":"D6RA05346G\/cit11\/1","doi-asserted-by":"crossref","first-page":"7539","DOI":"10.1021\/acs.jpclett.4c01942","volume":"15","author":"Goodwin","year":"2024","journal-title":"J. Phys. Chem. Lett."},{"key":"D6RA05346G\/cit12\/1","doi-asserted-by":"crossref","first-page":"8192","DOI":"10.1038\/s41467-024-52491-3","volume":"15","author":"Joll","year":"2024","journal-title":"Nat. Commun."},{"key":"D6RA05346G\/cit13\/1","doi-asserted-by":"crossref","first-page":"1158","DOI":"10.1039\/D4DD00265B","volume":"4","author":"Fedik","year":"2025","journal-title":"Digit. Discov."},{"key":"D6RA05346G\/cit14\/1","doi-asserted-by":"crossref","first-page":"2453","DOI":"10.1038\/s41467-022-29939-5","volume":"13","author":"Batzner","year":"2022","journal-title":"Nat. Commun."},{"key":"D6RA05346G\/cit15\/1","doi-asserted-by":"crossref","first-page":"1147","DOI":"10.1002\/med.22008","volume":"44","author":"Chen","year":"2024","journal-title":"Med. Res. Rev."},{"key":"D6RA05346G\/cit16\/1","doi-asserted-by":"crossref","first-page":"1241","DOI":"10.1007\/s12551-025-01351-5","volume":"17","author":"Kabchikova","year":"2025","journal-title":"Biophys. Rev."},{"key":"D6RA05346G\/cit17\/1","doi-asserted-by":"crossref","first-page":"5739","DOI":"10.1038\/s41467-023-41343-1","volume":"14","author":"Majewski","year":"2023","journal-title":"Nat. Commun."},{"key":"D6RA05346G\/cit18\/1","doi-asserted-by":"crossref","first-page":"1907","DOI":"10.1021\/acs.jcim.3c02054","volume":"64","author":"Metcalf","year":"2024","journal-title":"J. Chem. Inf. Model."},{"key":"D6RA05346G\/cit19\/1","doi-asserted-by":"crossref","first-page":"10574","DOI":"10.1021\/acs.jctc.5c01335","volume":"21","author":"Zhou","year":"2025","journal-title":"J. Chem. Theory Comput."},{"key":"D6RA05346G\/cit20\/1","doi-asserted-by":"crossref","first-page":"6194","DOI":"10.1021\/acs.jctc.5c00474","volume":"21","author":"Zhou","year":"2025","journal-title":"J. Chem. Theory Comput."},{"key":"D6RA05346G\/cit21\/1","doi-asserted-by":"crossref","first-page":"4494","DOI":"10.1021\/acs.jctc.2c00645","volume":"19","author":"Bull-Vulpe","year":"2023","journal-title":"J. Chem. Theory Comput."},{"key":"D6RA05346G\/cit22\/1","doi-asserted-by":"crossref","first-page":"12393","DOI":"10.1021\/acs.jpclett.5c02946","volume":"16","author":"Qu","year":"2025","journal-title":"J. Phys. Chem. Lett."},{"key":"D6RA05346G\/cit23\/1","doi-asserted-by":"crossref","first-page":"9339","DOI":"10.1021\/acs.jctc.4c00932","volume":"20","author":"Qu","year":"2024","journal-title":"J. Chem. Theory Comput."},{"key":"D6RA05346G\/cit24\/1","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1038\/s41597-022-01882-6","volume":"10","author":"Eastman","year":"2023","journal-title":"Sci. Data"},{"key":"D6RA05346G\/cit25\/1","doi-asserted-by":"crossref","first-page":"17598","DOI":"10.1021\/jacs.4c07099","volume":"147","author":"Kov\u00e1cs","year":"2025","journal-title":"J. Am. Chem. Soc."},{"key":"D6RA05346G\/cit26\/1","volume-title":"Advances in Neural Information Processing Systems 35 (NeurIPS 2022), Main Conference Track","author":"Batatia","year":"2022","unstructured":"I.Batatia ,  D. P.Kov\u00e1cs ,  G. N. C.Simm ,  C.Ortner  and  G.Cs\u00e1nyi ,  MACE: higher order equivariant message passing neural networks for fast and accurate force fields , in  Advances in Neural Information Processing Systems 35 (NeurIPS 2022), Main Conference Track ,  Curran Associates ,  2022"},{"key":"D6RA05346G\/cit27\/1","doi-asserted-by":"publisher","first-page":"e27087","DOI":"10.1002\/qua.27087","volume":"123","author":"Jiang","year":"2023","journal-title":"Int. J. Quantum Chem."},{"key":"D6RA05346G\/cit28\/1","doi-asserted-by":"crossref","first-page":"4192","DOI":"10.1021\/acs.jctc.0c00121","volume":"16","author":"Devereux","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"D6RA05346G\/cit29\/1","doi-asserted-by":"crossref","first-page":"260","DOI":"10.1021\/acsphyschemau.1c00058","volume":"2","author":"Ha","year":"2022","journal-title":"ACS Phys. Chem. Au"},{"key":"D6RA05346G\/cit30\/1","doi-asserted-by":"crossref","first-page":"3598","DOI":"10.1021\/acs.jpcb.0c10401","volume":"125","author":"Rosenberger","year":"2021","journal-title":"J. Phys. Chem. B"},{"key":"D6RA05346G\/cit31\/1","doi-asserted-by":"crossref","first-page":"164","DOI":"10.1021\/acs.jctc.3c00710","volume":"20","author":"Gel\u017einyt\u0117","year":"2024","journal-title":"J. Chem. Theory Comput."},{"key":"D6RA05346G\/cit32\/1","doi-asserted-by":"crossref","first-page":"18","DOI":"10.1038\/s41524-025-01863-4","volume":"12","author":"Lindsey","year":"2026","journal-title":"npj Comput. Mater."},{"key":"D6RA05346G\/cit33\/1","doi-asserted-by":"crossref","first-page":"eadn4397","DOI":"10.1126\/sciadv.adn4397","volume":"10","author":"Unke","year":"2024","journal-title":"Sci. Adv."},{"key":"D6RA05346G\/cit34\/1","doi-asserted-by":"crossref","first-page":"287","DOI":"10.1038\/s41524-025-01790-4","volume":"11","author":"Fuchs","year":"2025","journal-title":"npj Comput. Mater."},{"key":"D6RA05346G\/cit35\/1","doi-asserted-by":"publisher","first-page":"234101","DOI":"10.1063\/5.0235189","volume":"161","author":"R\u00f6cken","year":"2024","journal-title":"J. Chem. Phys."},{"key":"D6RA05346G\/cit36\/1","doi-asserted-by":"crossref","first-page":"7550","DOI":"10.1021\/acs.jctc.5c00996","volume":"21","author":"Fuchs","year":"2025","journal-title":"J. Chem. Theory Comput."},{"key":"D6RA05346G\/cit37\/1","doi-asserted-by":"crossref","first-page":"5106","DOI":"10.1557\/s43578-023-01174-8","volume":"38","author":"Zhou","year":"2023","journal-title":"J. Mater. Res."},{"key":"D6RA05346G\/cit38\/1","doi-asserted-by":"crossref","first-page":"189","DOI":"10.1038\/s41524-022-00872-x","volume":"8","author":"Montes de Oca Zapiain","year":"2022","journal-title":"npj Comput. Mater."},{"key":"D6RA05346G\/cit39\/1","doi-asserted-by":"crossref","first-page":"6096","DOI":"10.1021\/acs.jctc.5c00272","volume":"21","author":"Niblett","year":"2025","journal-title":"J. Chem. Theory Comput."},{"key":"D6RA05346G\/cit40\/1","doi-asserted-by":"publisher","first-page":"051101","DOI":"10.1063\/5.0035438","volume":"154","author":"Schran","year":"2021","journal-title":"J. Chem. Phys."},{"key":"D6RA05346G\/cit41\/1","doi-asserted-by":"crossref","first-page":"3738","DOI":"10.1039\/D4SC06530A","volume":"16","author":"Poltavsky","year":"2025","journal-title":"Chem. Sci."},{"key":"D6RA05346G\/cit42\/1","doi-asserted-by":"crossref","first-page":"872","DOI":"10.1038\/s41467-017-00839-3","volume":"8","author":"Brockherde","year":"2017","journal-title":"Nat. Commun."},{"key":"D6RA05346G\/cit43\/1","doi-asserted-by":"publisher","first-page":"545","DOI":"10.1002\/bip.21573","volume":"96","author":"Zuckermann","year":"2011","journal-title":"Biopolymers"},{"key":"D6RA05346G\/cit44\/1","first-page":"3455","volume":"74","author":"Ganesh","year":"2017","journal-title":"Macromol. Biosci."},{"key":"D6RA05346G\/cit45\/1","doi-asserted-by":"publisher","first-page":"183","DOI":"10.1016\/B978-0-08-100736-5.00007-7","volume-title":"Peptide Applications in Biomedicine, Biotechnology and Bioengineering","author":"Sun","year":"2018","unstructured":"J.Sun  and  Z.Li ,  Peptoid applications in biomedicine and nanotechnology , in  Peptide Applications in Biomedicine, Biotechnology and Bioengineering ,  Elsevier ,  2018 ,  pp. 183\u2013213 ,  10.1016\/B978-0-08-100736-5.00007-7"},{"key":"D6RA05346G\/cit46\/1","doi-asserted-by":"publisher","first-page":"e23285","DOI":"10.1002\/bip.23285","volume":"110","author":"Culf","year":"2019","journal-title":"Biopolymers"},{"key":"D6RA05346G\/cit47\/1","doi-asserted-by":"crossref","first-page":"1946","DOI":"10.1002\/jcc.25850","volume":"40","author":"Weiser","year":"2019","journal-title":"J. Comput. Chem."},{"key":"D6RA05346G\/cit48\/1","doi-asserted-by":"crossref","first-page":"5877","DOI":"10.1073\/pnas.100127697","volume":"97","author":"Bolhuis","year":"2000","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"D6RA05346G\/cit49\/1","doi-asserted-by":"crossref","first-page":"360","DOI":"10.1002\/jcc.23478","volume":"35","author":"Mirijanian","year":"2014","journal-title":"J. Comput. Chem."},{"key":"D6RA05346G\/cit50\/1","doi-asserted-by":"crossref","first-page":"781","DOI":"10.1002\/(SICI)1097-0282(199606)38:6<781::AID-BIP9>3.0.CO;2-N","volume":"38","author":"Moehle","year":"1996","journal-title":"Biopolymers"},{"key":"D6RA05346G\/cit51\/1","doi-asserted-by":"crossref","first-page":"16798","DOI":"10.1021\/ja905267k","volume":"131","author":"Butterfoss","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"D6RA05346G\/cit52\/1","doi-asserted-by":"crossref","first-page":"18014","DOI":"10.1039\/D4NR00929K","volume":"16","author":"Nikidis","year":"2024","journal-title":"Nanoscale"},{"key":"D6RA05346G\/cit53\/1","doi-asserted-by":"crossref","first-page":"2115","DOI":"10.1021\/ct300008d","volume":"8","author":"McClendon","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"D6RA05346G\/cit54\/1","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2506.01158","volume-title":"arXiv","author":"Rehman","year":"2025","unstructured":"D.Rehman et al., Efficient regression-based training of normalizing flows for Boltzmann generators ,  arXiv ,  2025 , preprint, arXiv:2506.01158,  10.48550\/arXiv.2506.01158 ,  https:\/\/arxiv.org\/abs\/2506.01158"},{"key":"D6RA05346G\/cit55\/1","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2502.03540","volume-title":"arXiv","author":"Peng","year":"2025","unstructured":"F. Z.Peng et al., Path planning for masked diffusion model sampling ,  arXiv ,  2025 , preprint, arXiv:2502.03540,  10.48550\/arXiv.2502.03540 ,  https:\/\/arxiv.org\/abs\/2502.03540"},{"key":"D6RA05346G\/cit56\/1","doi-asserted-by":"publisher","DOI":"10.1109\/SampTA59647.2023.10301374","volume-title":"Proceedings of the SampTA Conference","author":"Damjanovic","year":"2023","unstructured":"J.Damjanovic ,  Y. S.Lin  and  J. M.Murphy ,  Modeling changes in molecular dynamics time series as Wasserstein barycentric interpolations , in  Proceedings of the SampTA Conference ,  IEEE ,  2023 ,  10.1109\/SampTA59647.2023.10301374"},{"key":"D6RA05346G\/cit57\/1","doi-asserted-by":"crossref","first-page":"3562","DOI":"10.1038\/s41467-023-39214-w","volume":"14","author":"Kabylda","year":"2023","journal-title":"Nat. Commun."},{"key":"D6RA05346G\/cit58\/1","doi-asserted-by":"crossref","first-page":"1188","DOI":"10.1021\/acs.jcim.2c01163","volume":"63","author":"Seo","year":"2023","journal-title":"J. Chem. Inf. Model."},{"key":"D6RA05346G\/cit59\/1","doi-asserted-by":"crossref","first-page":"3352","DOI":"10.1109\/TETCI.2024.3523772","volume":"9","author":"Qian","year":"2025","journal-title":"IEEE Trans. Emerg. Top. Comput. Intell."},{"key":"D6RA05346G\/cit60\/1","doi-asserted-by":"crossref","first-page":"333","DOI":"10.1038\/s41524-025-01809-w","volume":"11","author":"Wen","year":"2025","journal-title":"npj Comput. Mater."},{"key":"D6RA05346G\/cit61\/1","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1186\/1758-2946-4-17","volume":"4","author":"Hanwell","year":"2012","journal-title":"J. Cheminform."},{"key":"D6RA05346G\/cit64\/1","doi-asserted-by":"crossref","first-page":"2619","DOI":"10.1021\/ct9003004","volume":"5","author":"Ufimtsev","year":"2009","journal-title":"J. Chem. Theory Comput."},{"key":"D6RA05346G\/cit65\/1","doi-asserted-by":"crossref","first-page":"222","DOI":"10.1021\/ct700268q","volume":"4","author":"Ufimtsev","year":"2008","journal-title":"J. Chem. Theory Comput."},{"key":"D6RA05346G\/cit66\/1","doi-asserted-by":"crossref","first-page":"154104","DOI":"10.1063\/1.3382344","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"key":"D6RA05346G\/cit67\/1","doi-asserted-by":"crossref","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","volume":"54","author":"Kresse","year":"1996","journal-title":"Phys. Rev. B:Condens. Matter Mater. Phys."},{"key":"D6RA05346G\/cit68\/1","doi-asserted-by":"crossref","first-page":"17953","DOI":"10.1103\/PhysRevB.50.17953","volume":"50","author":"Blochl","year":"1994","journal-title":"Phys. Rev. B:Condens. Matter Mater. Phys."},{"key":"D6RA05346G\/cit69\/1","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"D6RA05346G\/cit70\/1","doi-asserted-by":"crossref","first-page":"108171","DOI":"10.1016\/j.cpc.2021.108171","volume":"271","author":"Thompson","year":"2022","journal-title":"Comput. Phys. Commun."}],"container-title":["RSC Advances"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/RA\/article-pdf\/doi\/10.1039\/D6RA05346G\/0\/D6RA05346G.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,8]],"date-time":"2026-10-08T12:11:33Z","timestamp":1791461493000},"score":1,"resource":{"primary":{"URL":"http:\/\/pubs.rsc.org\/RA\/article-lookup\/doi\/10.1039\/D6RA05346G"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":68,"URL":"https:\/\/doi.org\/10.1039\/d6ra05346g","relation":{},"ISSN":["2046-2069"],"issn-type":[{"value":"2046-2069","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}