{"id":"https://openalex.org/W2515351726","doi":"https://doi.org/10.1109/tvcg.2016.2598825","title":"Physics-Based Visual Characterization of Molecular Interaction Forces","display_name":"Physics-Based Visual Characterization of Molecular Interaction Forces","publication_year":2016,"publication_date":"2016-08-10","ids":{"openalex":"https://openalex.org/W2515351726","doi":"https://doi.org/10.1109/tvcg.2016.2598825","mag":"2515351726","pmid":"https://pubmed.ncbi.nlm.nih.gov/27875187"},"language":"en","primary_location":{"id":"doi:10.1109/tvcg.2016.2598825","is_oa":false,"landing_page_url":"https://doi.org/10.1109/tvcg.2016.2598825","pdf_url":null,"source":{"id":"https://openalex.org/S84775595","display_name":"IEEE Transactions on Visualization and Computer Graphics","issn_l":"1077-2626","issn":["1077-2626","1941-0506","2160-9306"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319808","host_organization_name":"Institute of Electrical and Electronics Engineers","host_organization_lineage":["https://openalex.org/P4310319808"],"host_organization_lineage_names":["Institute of Electrical and Electronics Engineers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE Transactions on Visualization and Computer Graphics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"http://hdl.handle.net/2117/100316","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5088394147","display_name":"Pedro Hermosilla","orcid":"https://orcid.org/0000-0003-3586-4741"},"institutions":[{"id":"https://openalex.org/I2799803557","display_name":"Barcelona Supercomputing Center","ror":"https://ror.org/05sd8tv96","country_code":"ES","type":"facility","lineage":["https://openalex.org/I2799803557","https://openalex.org/I9617848"]},{"id":"https://openalex.org/I9617848","display_name":"Universitat Polit\u00e8cnica de Catalunya","ror":"https://ror.org/03mb6wj31","country_code":"ES","type":"education","lineage":["https://openalex.org/I9617848"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Pedro Hermosilla","raw_affiliation_strings":["ViRVIG Group, Barcelona Supercomputing Center"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ViRVIG Group, Barcelona Supercomputing Center","institution_ids":["https://openalex.org/I2799803557","https://openalex.org/I9617848"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024684220","display_name":"Jorge Estrada","orcid":"https://orcid.org/0000-0001-6961-456X"},"institutions":[{"id":"https://openalex.org/I2799803557","display_name":"Barcelona Supercomputing Center","ror":"https://ror.org/05sd8tv96","country_code":"ES","type":"facility","lineage":["https://openalex.org/I2799803557","https://openalex.org/I9617848"]},{"id":"https://openalex.org/I9617848","display_name":"Universitat Polit\u00e8cnica de Catalunya","ror":"https://ror.org/03mb6wj31","country_code":"ES","type":"education","lineage":["https://openalex.org/I9617848"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Jorge Estrada","raw_affiliation_strings":["Barcelona Supercomputing Center"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Barcelona Supercomputing Center","institution_ids":["https://openalex.org/I2799803557","https://openalex.org/I9617848"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060698638","display_name":"V\u0131\u0301ctor Guallar","orcid":"https://orcid.org/0000-0002-4580-1114"},"institutions":[{"id":"https://openalex.org/I2799803557","display_name":"Barcelona Supercomputing Center","ror":"https://ror.org/05sd8tv96","country_code":"ES","type":"facility","lineage":["https://openalex.org/I2799803557","https://openalex.org/I9617848"]},{"id":"https://openalex.org/I9617848","display_name":"Universitat Polit\u00e8cnica de Catalunya","ror":"https://ror.org/03mb6wj31","country_code":"ES","type":"education","lineage":["https://openalex.org/I9617848"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Victor Guallar","raw_affiliation_strings":["Barcelona Supercomputing Center"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Barcelona Supercomputing Center","institution_ids":["https://openalex.org/I2799803557","https://openalex.org/I9617848"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061059879","display_name":"Timo Ropinski","orcid":"https://orcid.org/0000-0002-7857-5512"},"institutions":[{"id":"https://openalex.org/I196349391","display_name":"Universit\u00e4t Ulm","ror":"https://ror.org/032000t02","country_code":"DE","type":"education","lineage":["https://openalex.org/I196349391"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Timo Ropinski","raw_affiliation_strings":["Visual Computing Group, Ulm University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Visual Computing Group, Ulm University","institution_ids":["https://openalex.org/I196349391"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013055435","display_name":"\u00c0lvar Vinacua","orcid":"https://orcid.org/0000-0001-8984-4311"},"institutions":[{"id":"https://openalex.org/I9617848","display_name":"Universitat Polit\u00e8cnica de Catalunya","ror":"https://ror.org/03mb6wj31","country_code":"ES","type":"education","lineage":["https://openalex.org/I9617848"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Alvar Vinacua","raw_affiliation_strings":["ViRVIG Group, UPC, Barcelona"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ViRVIG Group, UPC, Barcelona","institution_ids":["https://openalex.org/I9617848"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5002141920","display_name":"Pere\u2010Pau V\u00e1zquez","orcid":"https://orcid.org/0000-0003-4638-4065"},"institutions":[{"id":"https://openalex.org/I9617848","display_name":"Universitat Polit\u00e8cnica de Catalunya","ror":"https://ror.org/03mb6wj31","country_code":"ES","type":"education","lineage":["https://openalex.org/I9617848"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Pere-Pau Vazquez","raw_affiliation_strings":["ViRVIG Group, UPC, Barcelona"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ViRVIG Group, UPC, Barcelona","institution_ids":["https://openalex.org/I9617848"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.5983,"has_fulltext":true,"cited_by_count":20,"citation_normalized_percentile":{"value":0.83669166,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"23","issue":"1","first_page":"731","last_page":"740"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9987999796867371,"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":0.9987999796867371,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9957000017166138,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10932","display_name":"Microbial Metabolic Engineering and Bioproduction","score":0.988099992275238,"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/computer-science","display_name":"Computer science","score":0.6990116834640503},{"id":"https://openalex.org/keywords/visualization","display_name":"Visualization","score":0.6705998182296753},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5197890996932983},{"id":"https://openalex.org/keywords/human\u2013computer-interaction","display_name":"Human\u2013computer interaction","score":0.3322977125644684},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3264838457107544},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2575606107711792},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.1891176998615265},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.15142589807510376}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6990116834640503},{"id":"https://openalex.org/C36464697","wikidata":"https://www.wikidata.org/wiki/Q451553","display_name":"Visualization","level":2,"score":0.6705998182296753},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5197890996932983},{"id":"https://openalex.org/C107457646","wikidata":"https://www.wikidata.org/wiki/Q207434","display_name":"Human\u2013computer interaction","level":1,"score":0.3322977125644684},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3264838457107544},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2575606107711792},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.1891176998615265},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.15142589807510376}],"mesh":[],"locations_count":6,"locations":[{"id":"doi:10.1109/tvcg.2016.2598825","is_oa":false,"landing_page_url":"https://doi.org/10.1109/tvcg.2016.2598825","pdf_url":null,"source":{"id":"https://openalex.org/S84775595","display_name":"IEEE Transactions on Visualization and Computer Graphics","issn_l":"1077-2626","issn":["1077-2626","1941-0506","2160-9306"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319808","host_organization_name":"Institute of Electrical and Electronics Engineers","host_organization_lineage":["https://openalex.org/P4310319808"],"host_organization_lineage_names":["Institute of Electrical and Electronics Engineers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE Transactions on Visualization and Computer Graphics","raw_type":"journal-article"},{"id":"pmid:27875187","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/27875187","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":"IEEE transactions on visualization and computer graphics","raw_type":null},{"id":"pmh:oai:dnet:upcommonspor::6f1059f9f69117cc4292ebac7e2b65d5","is_oa":true,"landing_page_url":"http://hdl.handle.net/2117/100316","pdf_url":null,"source":{"id":"https://openalex.org/S4306402641","display_name":"LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Cient\u00edficas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4383465926","host_organization_name":"LA Referencia","host_organization_lineage":["https://openalex.org/I4383465926"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/submittedVersion"},{"id":"pmh:oai:www.recercat.cat:2072/286264","is_oa":true,"landing_page_url":"http://hdl.handle.net/2117/98321","pdf_url":null,"source":{"id":"https://openalex.org/S4306402147","display_name":"RECERCAT (Consorci de Serveis Universitaris de Catalunya)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210090028","host_organization_name":"Consorci de Serveis Universitaris de Catalunya","host_organization_lineage":["https://openalex.org/I4210090028"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/submittedVersion"},{"id":"pmh:oai:upcommons.upc.edu:2117/100316","is_oa":true,"landing_page_url":"https://hdl.handle.net/2117/100316","pdf_url":"https://upcommons.upc.edu/bitstreams/309c57f0-1f53-48cf-bf59-887543e86f15/download","source":{"id":"https://openalex.org/S4377196262","display_name":"UPCommons institutional repository (Universitat Polit\u00e8cnica de Catalunya)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I9617848","host_organization_name":"Universitat Polit\u00e8cnica de Catalunya","host_organization_lineage":["https://openalex.org/I9617848"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"},{"id":"pmh:oai:upcommons.upc.edu:2117/98321","is_oa":true,"landing_page_url":"https://hdl.handle.net/2117/98321","pdf_url":"https://upcommons.upc.edu/bitstreams/4dd57e4e-d550-44b7-82fc-d16c6e8d6c4e/download","source":{"id":"https://openalex.org/S4377196262","display_name":"UPCommons institutional repository (Universitat Polit\u00e8cnica de Catalunya)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I9617848","host_organization_name":"Universitat Polit\u00e8cnica de Catalunya","host_organization_lineage":["https://openalex.org/I9617848"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"}],"best_oa_location":{"id":"pmh:oai:dnet:upcommonspor::6f1059f9f69117cc4292ebac7e2b65d5","is_oa":true,"landing_page_url":"http://hdl.handle.net/2117/100316","pdf_url":null,"source":{"id":"https://openalex.org/S4306402641","display_name":"LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Cient\u00edficas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4383465926","host_organization_name":"LA Referencia","host_organization_lineage":["https://openalex.org/I4383465926"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/submittedVersion"},"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.6499999761581421}],"awards":[{"id":"https://openalex.org/G4216736923","display_name":null,"funder_award_id":"TIN2014-52211-C2-1-R","funder_id":"https://openalex.org/F4320321837","funder_display_name":"Ministerio de Econom\u00eda y Competitividad"}],"funders":[{"id":"https://openalex.org/F4320321837","display_name":"Ministerio de Econom\u00eda y Competitividad","ror":"https://ror.org/034900433"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":57,"referenced_works":["https://openalex.org/W1504806749","https://openalex.org/W1573951906","https://openalex.org/W1590507653","https://openalex.org/W1797211023","https://openalex.org/W1854590789","https://openalex.org/W1892242977","https://openalex.org/W1907619767","https://openalex.org/W1949393069","https://openalex.org/W1956752899","https://openalex.org/W1968334774","https://openalex.org/W1993040364","https://openalex.org/W1994982193","https://openalex.org/W2007738535","https://openalex.org/W2019991560","https://openalex.org/W2025816743","https://openalex.org/W2028046413","https://openalex.org/W2028056984","https://openalex.org/W2029667189","https://openalex.org/W2032614781","https://openalex.org/W2039546043","https://openalex.org/W2056258481","https://openalex.org/W2056901100","https://openalex.org/W2060886672","https://openalex.org/W2061884704","https://openalex.org/W2070059498","https://openalex.org/W2071883589","https://openalex.org/W2074473216","https://openalex.org/W2093301923","https://openalex.org/W2098519781","https://openalex.org/W2100782177","https://openalex.org/W2110457937","https://openalex.org/W2115844197","https://openalex.org/W2120514074","https://openalex.org/W2121400889","https://openalex.org/W2123817333","https://openalex.org/W2127628162","https://openalex.org/W2139455833","https://openalex.org/W2149026172","https://openalex.org/W2151391085","https://openalex.org/W2152013121","https://openalex.org/W2154069299","https://openalex.org/W2157514509","https://openalex.org/W2158167310","https://openalex.org/W2167549547","https://openalex.org/W2169113748","https://openalex.org/W2196152712","https://openalex.org/W2208203352","https://openalex.org/W2253150578","https://openalex.org/W2262009783","https://openalex.org/W2262883342","https://openalex.org/W2267499985","https://openalex.org/W6629852190","https://openalex.org/W6634186592","https://openalex.org/W6682183421","https://openalex.org/W6682899808","https://openalex.org/W6692967838","https://openalex.org/W6693700020"],"related_works":["https://openalex.org/W2363669182","https://openalex.org/W2525150146","https://openalex.org/W2804720063","https://openalex.org/W2014817353","https://openalex.org/W4246426965","https://openalex.org/W1967451046","https://openalex.org/W1988541414","https://openalex.org/W2167556355","https://openalex.org/W2013729144","https://openalex.org/W2079556245"],"abstract_inverted_index":{"Molecular":[0,170],"simulations":[1],"are":[2,37,72],"used":[3],"in":[4,68,201],"many":[5],"areas":[6],"of":[7,19,24,48,61,116,135],"biotechnology,":[8],"such":[9,145],"as":[10,146],"drug":[11,205],"design":[12,208],"and":[13,35,42,113,149,176,184],"enzyme":[14,207],"engineering.":[15],"Despite":[16],"the":[17,46,54,62,65,80,117,133,150,195],"development":[18],"automatic":[20],"computational":[21],"protocols,":[22],"analysis":[23],"molecular":[25,83,165],"interactions":[26],"is":[27,154],"still":[28],"a":[29,111,202],"major":[30],"aspect":[31],"where":[32],"human":[33],"comprehension":[34,115],"intuition":[36],"key":[38],"to":[39,45,90,131,156,197],"accelerate,":[40],"analyze,":[41],"propose":[43,128],"modifications":[44],"molecule":[47],"interest.":[49],"Most":[50],"visualization":[51],"algorithms":[52],"help":[53],"users":[55],"by":[56,138],"providing":[57],"an":[58],"accurate":[59],"depiction":[60],"spatial":[63],"arrangement:":[64],"atoms":[66],"involved":[67],"inter-molecular":[69],"contacts.":[70],"There":[71],"few":[73],"tools":[74],"that":[75],"provide":[76,107,177],"visual":[77,108],"information":[78],"on":[79,163],"forces":[81,137],"governing":[82],"docking.":[84],"However,":[85],"these":[86],"tools,":[87],"commonly":[88],"restricted":[89],"close":[91],"interaction":[92,136],"between":[93],"atoms,":[94,187],"do":[95,105],"not":[96,106],"consider":[97],"whole":[98],"simulation":[99],"paths,":[100],"long-range":[101],"distances":[102],"and,":[103],"importantly,":[104],"cues":[109],"for":[110,180],"quick":[112],"intuitive":[114],"energy":[118,151,182],"functions":[119],"(modeling":[120],"intermolecular":[121],"interactions)":[122],"involved.":[123],"In":[124],"this":[125],"paper,":[126],"we":[127],"visualizations":[129,179,193],"designed":[130],"enable":[132],"characterization":[134],"taking":[139],"into":[140],"account":[141],"several":[142],"relevant":[143],"variables":[144],"molecule-ligand":[147],"distance":[148],"function,":[152],"which":[153],"essential":[155],"understand":[157],"binding":[158],"affinities.":[159],"We":[160],"put":[161],"emphasis":[162],"mapping":[164],"docking":[166],"paths":[167],"obtained":[168],"from":[169],"Dynamics":[171],"or":[172,189,206],"Monte":[173],"Carlo":[174],"simulations,":[175],"time-dependent":[178],"different":[181],"components":[183],"particle":[185],"resolutions:":[186],"groups":[188],"residues.":[190],"The":[191],"presented":[192],"have":[194],"potential":[196],"support":[198],"domain":[199],"experts":[200],"more":[203],"efficient":[204],"process.":[209]},"counts_by_year":[{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":5},{"year":2017,"cited_by_count":1}],"updated_date":"2026-08-18T07:49:30.821534","created_date":"2025-10-10T00:00:00"}
