{"doi":"10.1016/j.jmgm.2013.02.007","title":"Mixed Monte Carlo/Molecular Dynamics simulations of the prion protein","abstract":null,"journal":"Journal of Molecular Graphics and Modelling","year":2013,"id":652823,"datarank":0.32958368660043297,"base_score":2.1972245773362196,"endowment":2.1972245773362196,"self_citation_contribution":0.32958368660043297,"citation_network_contribution":0.0,"self_endowment_contribution":0.32958368660043297,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":8,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":null,"is_data_producer":false,"deposit_databanks":null,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":null,"fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":1703143,"name":"Ricardo B. de Alencastro","orcid":null,"position":1,"is_corresponding":false},{"id":1703142,"name":"Andre A.S.T. Ribeiro","orcid":null,"position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"resolved":true,"title":"Mixed Monte Carlo/Molecular Dynamics simulations of the prion protein","abstract":"In this paper we present the results of mixed Monte Carlo/Molecular Dynamics (MC/MD) simulations of the D178N mutant of the human prion protein. We have used the MC moves for polypeptide sampling known as Concerted Rotations with Angles (CRA) to selectively sample the region of the prion protein comprising the β-sheet and one of the α-helices. The results indicate that the MC/MD simulations sample the phase space substantially faster than regular Molecular Dynamics simulations starting with the same initial conditions. This work further indicates the MC/MD technique as a potentially powerful simulation tool, allowing the selective sampling of a region of a physical system that is deemed important.","is_dataset_classified":null,"base_score":2.1972245773362196,"endowment":2.1972245773362196,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"23501158","pmcid":null,"openalex_id":"https://openalex.org/W2018448246","authors":[],"funders":[],"total_grants":0,"fwci":0.4425,"citation_percentile":0.6471654,"influential_citations":0,"citation_trend":[{"year":2013,"count":3},{"year":2017,"count":1},{"year":2018,"count":1},{"year":2019,"count":1},{"year":2020,"count":2}],"oa_status":"closed","license":"https://www.elsevier.com/legal/tdmrep-license","oa_locations":[{"url":"https://api.elsevier.com/content/article/PII:S1093326313000417?httpAccept=text/xml","host_type":"publisher"},{"url":"https://api.elsevier.com/content/article/PII:S1093326313000417?httpAccept=text/plain","host_type":"publisher"},{"url":"https://doi.org/10.1016/j.jmgm.2013.02.007","host_type":"journal"},{"url":"https://pubmed.ncbi.nlm.nih.gov/23501158","host_type":"repository"}],"fields_of_study":["Prion Diseases and Protein Misfolding","Enzyme Structure and Function","Trace Elements in Health","Humans","Molecular Dynamics Simulation","Monte Carlo Method","Mutant Proteins","Prion Proteins","Prions","Protein Conformation","Protein Folding","Protein Structure, Secondary","Protein Structure, Tertiary","Thermodynamics"],"mesh_terms":["Prion Proteins","Humans","Monte Carlo Method","Prions","Protein Conformation","Thermodynamics","Protein Structure, Secondary","Protein Structure, Tertiary","Protein Folding","Mutant Proteins","Molecular Dynamics Simulation"],"keywords":["Molecular dynamics","Monte Carlo method","Statistical physics","Umbrella sampling","Prion protein","Monte Carlo molecular modeling","Sampling (signal processing)","Physics","Phase space","Work (physics)","Biological system","Computational chemistry","Markov chain Monte Carlo","Chemistry","Biology","Mathematics","Thermodynamics"],"sdg_mappings":[],"linked_datasets":[],"clinical_trials":[],"software_tools":[],"database_accessions":[],"source":"live","citation_network_status":"fetched"},"created_at":"2026-08-10T17:10:21.215762Z","pmid":null,"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":[]}