{"doi":"10.1021/acs.jctc.3c00290","title":"AlphaFold2-RAVE: From Sequence to Boltzmann Ranking","abstract":"While AlphaFold2 is rapidly being adopted as a new standard in protein structure predictions, it is limited to single structures. This can be insufficient for the inherently dynamic world of biomolecules. In this Letter, we propose AlphaFold2-RAVE, an efficient protocol for obtaining Boltzmann-ranked ensembles from sequence. The method uses structural outputs from AlphaFold2 as initializations for artificial intelligence-augmented molecular dynamics. We release the method as an open-source code and demonstrate results on different proteins.","journal":"Journal of Chemical Theory and Computation","year":2023,"id":316001,"datarank":0.7218276533058626,"base_score":4.812184355372417,"endowment":4.812184355372417,"self_citation_contribution":0.7218276533058626,"citation_network_contribution":0.0,"self_endowment_contribution":0.7218276533058626,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":122,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.956,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2023-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":985216,"name":"Akashnathan Aranganathan","orcid":"0000-0001-7938-2141","position":1,"is_corresponding":false},{"id":985217,"name":"Dedi Wang","orcid":"0000-0002-7524-5809","position":2,"is_corresponding":false},{"id":822212,"name":"Pratyush Tiwary","orcid":"0000-0002-2412-6922","position":3,"is_corresponding":false},{"id":564382,"name":"Bodhi P. Vani","orcid":"0000-0002-7747-279X","position":0,"is_corresponding":true}],"reference_count":32,"raw_metadata":{"citation_network_status":"fetched"},"created_at":"2026-07-19T01:06:32.274501Z","pmid":"37171364","pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}