{"id":"https://openalex.org/W3105168397","doi":"https://doi.org/10.1021/acs.jcim.0c00221","title":"Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes","display_name":"Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes","publication_year":2020,"publication_date":"2020-11-12","ids":{"openalex":"https://openalex.org/W3105168397","doi":"https://doi.org/10.1021/acs.jcim.0c00221","mag":"3105168397","pmid":"https://pubmed.ncbi.nlm.nih.gov/33180485"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c00221","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00221","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://www.research.ed.ac.uk/en/publications/0cc9dc04-4810-4bbf-b219-fcd708828edf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5003003640","display_name":"Jordi Ju\u00e1rez\u2010Jim\u00e9nez","orcid":"https://orcid.org/0000-0003-1464-1397"},"institutions":[{"id":"https://openalex.org/I98677209","display_name":"University of Edinburgh","ror":"https://ror.org/01nrxwf90","country_code":"GB","type":"education","lineage":["https://openalex.org/I98677209"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jordi Ju\u00e1rez-Jim\u00e9nez","raw_affiliation_strings":["EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, United Kingdom","institution_ids":["https://openalex.org/I98677209"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090919857","display_name":"Philip Tew","orcid":null},"institutions":[{"id":"https://openalex.org/I4210109200","display_name":"Interactive Scientific (United Kingdom)","ror":"https://ror.org/01s6fxv18","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210109200"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Philip Tew","raw_affiliation_strings":["Interactive Scientific, Engine Shed, Station Approach, Bristol BS1 6QH, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Interactive Scientific, Engine Shed, Station Approach, Bristol BS1 6QH, United Kingdom","institution_ids":["https://openalex.org/I4210109200"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101725559","display_name":"Michael O\u2032Connor","orcid":"https://orcid.org/0000-0003-0880-0486"},"institutions":[{"id":"https://openalex.org/I36234482","display_name":"University of Bristol","ror":"https://ror.org/0524sp257","country_code":"GB","type":"education","lineage":["https://openalex.org/I36234482"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Michael O\u2032Connor","raw_affiliation_strings":["Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","Department of Computer Science, University of Bristol, Merchant Venture\u2019s Building, Bristol BS8 1UB, United Kingdom","Intangible Realities Laboratory, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","institution_ids":["https://openalex.org/I36234482"]},{"raw_affiliation_string":"Department of Computer Science, University of Bristol, Merchant Venture\u2019s Building, Bristol BS8 1UB, United Kingdom","institution_ids":["https://openalex.org/I36234482"]},{"raw_affiliation_string":"Intangible Realities Laboratory, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","institution_ids":["https://openalex.org/I36234482"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091055241","display_name":"Salom\u00e9 Llabr\u00e9s","orcid":"https://orcid.org/0000-0002-2039-7821"},"institutions":[{"id":"https://openalex.org/I98677209","display_name":"University of Edinburgh","ror":"https://ror.org/01nrxwf90","country_code":"GB","type":"education","lineage":["https://openalex.org/I98677209"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Salom\u00e9 Llabr\u00e9s","raw_affiliation_strings":["EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, United Kingdom","institution_ids":["https://openalex.org/I98677209"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016707809","display_name":"Rebecca Sage","orcid":"https://orcid.org/0000-0003-2168-5814"},"institutions":[{"id":"https://openalex.org/I4210109200","display_name":"Interactive Scientific (United Kingdom)","ror":"https://ror.org/01s6fxv18","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210109200"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Rebecca Sage","raw_affiliation_strings":["Interactive Scientific, Engine Shed, Station Approach, Bristol BS1 6QH, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Interactive Scientific, Engine Shed, Station Approach, Bristol BS1 6QH, United Kingdom","institution_ids":["https://openalex.org/I4210109200"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001229826","display_name":"David R. Glowacki","orcid":"https://orcid.org/0000-0002-9608-3845"},"institutions":[{"id":"https://openalex.org/I36234482","display_name":"University of Bristol","ror":"https://ror.org/0524sp257","country_code":"GB","type":"education","lineage":["https://openalex.org/I36234482"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"David Glowacki","raw_affiliation_strings":["Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","Department of Computer Science, University of Bristol, Merchant Venture\u2019s Building, Bristol BS8 1UB, United Kingdom","Intangible Realities Laboratory, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0002-9608-3845","affiliations":[{"raw_affiliation_string":"Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","institution_ids":["https://openalex.org/I36234482"]},{"raw_affiliation_string":"Department of Computer Science, University of Bristol, Merchant Venture\u2019s Building, Bristol BS8 1UB, United Kingdom","institution_ids":["https://openalex.org/I36234482"]},{"raw_affiliation_string":"Intangible Realities Laboratory, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","institution_ids":["https://openalex.org/I36234482"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5041098529","display_name":"Julien Michel","orcid":"https://orcid.org/0000-0003-0360-1760"},"institutions":[{"id":"https://openalex.org/I98677209","display_name":"University of Edinburgh","ror":"https://ror.org/01nrxwf90","country_code":"GB","type":"education","lineage":["https://openalex.org/I98677209"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Julien Michel","raw_affiliation_strings":["EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0003-0360-1760","affiliations":[{"raw_affiliation_string":"EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, United Kingdom","institution_ids":["https://openalex.org/I98677209"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5041098529"],"corresponding_institution_ids":["https://openalex.org/I98677209"],"apc_list":null,"apc_paid":null,"fwci":0.5852,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.66085078,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":98},"biblio":{"volume":"60","issue":"12","first_page":"6344","last_page":"6354"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9901000261306763,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9901000261306763,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T12620","display_name":"Signaling Pathways in Disease","score":0.9002000093460083,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.6591637134552002},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6577823162078857},{"id":"https://openalex.org/keywords/millisecond","display_name":"Millisecond","score":0.5902428030967712},{"id":"https://openalex.org/keywords/visualization","display_name":"Visualization","score":0.5378360748291016},{"id":"https://openalex.org/keywords/markov-chain","display_name":"Markov chain","score":0.47214677929878235},{"id":"https://openalex.org/keywords/energy-landscape","display_name":"Energy landscape","score":0.46142059564590454},{"id":"https://openalex.org/keywords/protein-folding","display_name":"Protein folding","score":0.442732036113739},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3584984540939331},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.33215826749801636},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2858048975467682},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.249339759349823},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2094237208366394},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.17784491181373596},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.1403464674949646},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.09934058785438538}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6591637134552002},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6577823162078857},{"id":"https://openalex.org/C60327585","wikidata":"https://www.wikidata.org/wiki/Q723733","display_name":"Millisecond","level":2,"score":0.5902428030967712},{"id":"https://openalex.org/C36464697","wikidata":"https://www.wikidata.org/wiki/Q451553","display_name":"Visualization","level":2,"score":0.5378360748291016},{"id":"https://openalex.org/C98763669","wikidata":"https://www.wikidata.org/wiki/Q176645","display_name":"Markov chain","level":2,"score":0.47214677929878235},{"id":"https://openalex.org/C119621388","wikidata":"https://www.wikidata.org/wiki/Q5377166","display_name":"Energy landscape","level":2,"score":0.46142059564590454},{"id":"https://openalex.org/C204328495","wikidata":"https://www.wikidata.org/wiki/Q847556","display_name":"Protein folding","level":2,"score":0.442732036113739},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3584984540939331},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.33215826749801636},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2858048975467682},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.249339759349823},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2094237208366394},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.17784491181373596},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.1403464674949646},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.09934058785438538},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C1276947","wikidata":"https://www.wikidata.org/wiki/Q333","display_name":"Astronomy","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000076142","descriptor_name":"Virtual Reality","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000076142","descriptor_name":"Virtual Reality","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000076142","descriptor_name":"Virtual Reality","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017510","descriptor_name":"Protein Folding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017510","descriptor_name":"Protein Folding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017510","descriptor_name":"Protein Folding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.0c00221","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00221","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:33180485","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33180485","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:pure.ed.ac.uk:openaire/0cc9dc04-4810-4bbf-b219-fcd708828edf","is_oa":true,"landing_page_url":"https://www.research.ed.ac.uk/en/publications/0cc9dc04-4810-4bbf-b219-fcd708828edf","pdf_url":null,"source":{"id":"https://openalex.org/S4406922455","display_name":"Edinburgh Research Explorer","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Ju\u00e1rez-jim\u00e9nez, J, Tew, P, O\u2032connor, M, Llabr\u00e9s, S, Sage, R, Glowacki, D & Michel, J 2020, 'Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes', Journal of Chemical Information and Modeling. https://doi.org/10.1021/acs.jcim.0c00221","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:pure.ed.ac.uk:publications/0cc9dc04-4810-4bbf-b219-fcd708828edf","is_oa":false,"landing_page_url":"https://hdl.handle.net/20.500.11820/0cc9dc04-4810-4bbf-b219-fcd708828edf","pdf_url":null,"source":{"id":"https://openalex.org/S4406922455","display_name":"Edinburgh Research Explorer","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":""}],"best_oa_location":{"id":"pmh:oai:pure.ed.ac.uk:openaire/0cc9dc04-4810-4bbf-b219-fcd708828edf","is_oa":true,"landing_page_url":"https://www.research.ed.ac.uk/en/publications/0cc9dc04-4810-4bbf-b219-fcd708828edf","pdf_url":null,"source":{"id":"https://openalex.org/S4406922455","display_name":"Edinburgh Research Explorer","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Ju\u00e1rez-jim\u00e9nez, J, Tew, P, O\u2032connor, M, Llabr\u00e9s, S, Sage, R, Glowacki, D & Michel, J 2020, 'Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes', Journal of Chemical Information and Modeling. https://doi.org/10.1021/acs.jcim.0c00221","raw_type":"info:eu-repo/semantics/publishedVersion"},"sustainable_development_goals":[{"score":0.8199999928474426,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[{"id":"https://openalex.org/G1860583269","display_name":null,"funder_award_id":"RGF\\EA\\181075","funder_id":"https://openalex.org/F4320320006","funder_display_name":"Royal Society"},{"id":"https://openalex.org/G1926648395","display_name":null,"funder_award_id":"EP/P021123/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G2222137848","display_name":"Rational computational protein design in ISAMBARD: new approaches, folds and functions","funder_award_id":"BB/R00661X/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G2366563222","display_name":null,"funder_award_id":"754654","funder_id":"https://openalex.org/F4320338335","funder_display_name":"H2020 European Research Council"},{"id":"https://openalex.org/G2859517694","display_name":null,"funder_award_id":"BB/R00661X/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G3666574423","display_name":"Chemistry and Mathematics in Phase Space (CHAMPS)","funder_award_id":"EP/P021123/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G4790591569","display_name":"Efficient modelling and validation of cryptic protein binding sites for drug discovery","funder_award_id":"EP/P011330/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G5758995618","display_name":null,"funder_award_id":"EP/M022609/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G6148688325","display_name":null,"funder_award_id":"EP/M027546/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G7814653466","display_name":null,"funder_award_id":"EP/I030395/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G7891176583","display_name":null,"funder_award_id":"EP/P011330/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G8185048720","display_name":null,"funder_award_id":"URF\\R\\180033","funder_id":"https://openalex.org/F4320320006","funder_display_name":"Royal Society"},{"id":"https://openalex.org/G8947107902","display_name":null,"funder_award_id":"EP/L000253/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320319993","display_name":"Leverhulme Trust","ror":"https://ror.org/012mzw131"},{"id":"https://openalex.org/F4320320006","display_name":"Royal Society","ror":"https://ror.org/03wnrjx87"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"},{"id":"https://openalex.org/F4320334629","display_name":"Biotechnology and Biological Sciences Research Council","ror":"https://ror.org/00cwqg982"},{"id":"https://openalex.org/F4320338335","display_name":"H2020 European Research Council","ror":"https://ror.org/0472cxd90"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":95,"referenced_works":["https://openalex.org/W656288512","https://openalex.org/W1031578623","https://openalex.org/W1965502361","https://openalex.org/W1969189143","https://openalex.org/W1972594892","https://openalex.org/W1980067161","https://openalex.org/W1983874017","https://openalex.org/W1990356245","https://openalex.org/W2009880835","https://openalex.org/W2011570555","https://openalex.org/W2015588812","https://openalex.org/W2018920938","https://openalex.org/W2027109368","https://openalex.org/W2040353241","https://openalex.org/W2041811349","https://openalex.org/W2048822589","https://openalex.org/W2053632338","https://openalex.org/W2059013803","https://openalex.org/W2059187210","https://openalex.org/W2062884696","https://openalex.org/W2085695161","https://openalex.org/W2085829368","https://openalex.org/W2091148298","https://openalex.org/W2098354564","https://openalex.org/W2100833559","https://openalex.org/W2103325328","https://openalex.org/W2103945336","https://openalex.org/W2109769343","https://openalex.org/W2118120345","https://openalex.org/W2121400889","https://openalex.org/W2121753315","https://openalex.org/W2146411229","https://openalex.org/W2149655632","https://openalex.org/W2158417515","https://openalex.org/W2164088236","https://openalex.org/W2217269832","https://openalex.org/W2226825552","https://openalex.org/W2258551423","https://openalex.org/W2271736303","https://openalex.org/W2280526254","https://openalex.org/W2313116527","https://openalex.org/W2320949785","https://openalex.org/W2321901601","https://openalex.org/W2322749117","https://openalex.org/W2327566542","https://openalex.org/W2331758362","https://openalex.org/W2333788589","https://openalex.org/W2343931134","https://openalex.org/W2417954325","https://openalex.org/W2460497086","https://openalex.org/W2513923664","https://openalex.org/W2547615955","https://openalex.org/W2553886212","https://openalex.org/W2556641980","https://openalex.org/W2582566781","https://openalex.org/W2584817083","https://openalex.org/W2598374175","https://openalex.org/W2608236585","https://openalex.org/W2609589855","https://openalex.org/W2763524998","https://openalex.org/W2784272104","https://openalex.org/W2788685583","https://openalex.org/W2792143480","https://openalex.org/W2795111905","https://openalex.org/W2798017727","https://openalex.org/W2800650932","https://openalex.org/W2883596424","https://openalex.org/W2887683950","https://openalex.org/W2888786028","https://openalex.org/W2892745578","https://openalex.org/W2894767814","https://openalex.org/W2908903212","https://openalex.org/W2920263002","https://openalex.org/W2921160306","https://openalex.org/W2930584012","https://openalex.org/W2936969503","https://openalex.org/W2943039562","https://openalex.org/W2949223833","https://openalex.org/W2952431879","https://openalex.org/W2963631043","https://openalex.org/W2980458971","https://openalex.org/W2986014350","https://openalex.org/W2990537389","https://openalex.org/W2999223602","https://openalex.org/W3000400250","https://openalex.org/W3003605796","https://openalex.org/W3007221501","https://openalex.org/W3009690250","https://openalex.org/W3011300995","https://openalex.org/W3013918467","https://openalex.org/W3101594315","https://openalex.org/W3103251297","https://openalex.org/W3105639474","https://openalex.org/W3121586303","https://openalex.org/W4298283918"],"related_works":["https://openalex.org/W2476476683","https://openalex.org/W2789914061","https://openalex.org/W2907629594","https://openalex.org/W2113188411","https://openalex.org/W2522784337","https://openalex.org/W789507602","https://openalex.org/W1974862140","https://openalex.org/W1994742030","https://openalex.org/W1988606236","https://openalex.org/W2339719692"],"abstract_inverted_index":{"Molecular":[0],"dynamics":[1],"(MD)":[2],"simulations":[3,26,66,102],"are":[4],"increasingly":[5],"used":[6],"to":[7,23,72,75,110,130],"elucidate":[8],"relationships":[9],"between":[10],"protein":[11,85,155],"structure,":[12],"dynamics,":[13],"and":[14,67,134],"their":[15],"biological":[16],"function.":[17],"Currently,":[18],"it":[19],"is":[20,149],"extremely":[21],"challenging":[22],"perform":[24],"MD":[25,65],"of":[27,50,80,100,103,136],"large-scale":[28,137],"structural":[29],"rearrangements":[30],"in":[31,88,140,158],"proteins":[32],"that":[33,62,93,119],"occur":[34],"on":[35],"millisecond":[36,83],"timescales":[37],"or":[38,47],"beyond,":[39],"as":[40],"this":[41],"requires":[42],"very":[43],"significant":[44],"computational":[45,98],"resources,":[46],"the":[48,97,108,132,141],"use":[49],"cumbersome":[51],"\"collective":[52],"variable\"":[53],"enhanced":[54],"sampling":[55],"protocols.":[56],"Here,":[57],"we":[58],"describe":[59,131],"a":[60,104,114,150],"framework":[61],"combines":[63],"ensemble":[64],"virtual":[68],"reality":[69],"visualization":[70],"(eMD-VR)":[71],"enable":[73],"users":[74],"interactively":[76],"generate":[77],"realistic":[78],"descriptions":[79],"large":[81],"amplitude,":[82],"timescale":[84],"conformational":[86],"changes":[87],"proteins.":[89],"Detailed":[90],"tests":[91],"demonstrate":[92],"eMD-VR":[94,120,148],"substantially":[95],"decreases":[96],"cost":[99],"folding":[101],"WW":[105],"domain,":[106],"without":[107],"need":[109],"define":[111],"collective":[112],"variables":[113],"priori.":[115],"We":[116],"further":[117],"show":[118],"generated":[121],"pathways":[122],"can":[123],"be":[124],"combined":[125],"with":[126],"Markov":[127],"state":[128],"models":[129],"thermodynamics":[133],"kinetics":[135],"loop":[138],"motions":[139],"enzyme":[142],"cyclophilin":[143],"A.":[144],"Our":[145],"results":[146],"suggest":[147],"powerful":[151],"tool":[152],"for":[153],"exploring":[154],"energy":[156],"landscapes":[157],"bioengineering":[159],"efforts.":[160]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
