Publication Information

{'id': 'https://openalex.org/W2025688597', 'doi': 'https://doi.org/10.1021/ct400879v', 'title': 'Sampling the Denatured State of Polypeptides in Water, Urea, and Guanidine Chloride to Strict Equilibrium Conditions with the Help of Massively Parallel Computers', 'display_name': 'Sampling the Denatured State of Polypeptides in Water, Urea, and Guanidine Chloride to Strict Equilibrium Conditions with the Help of Massively Parallel Computers', 'publication_year': 2013, 'publication_date': '2013-12-20', 'ids': {'openalex': 'https://openalex.org/W2025688597', 'doi': 'https://doi.org/10.1021/ct400879v', 'mag': '2025688597', 'pmid': 'https://pubmed.ncbi.nlm.nih.gov/26580058'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1021/ct400879v', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S189701308', 'display_name': 'Journal of Chemical Theory and Computation', 'issn_l': '1549-9618', 'issn': ['1549-9618', '1549-9626'], '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': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, 'type': 'article', 'type_crossref': 'journal-article', 'indexed_in': ['crossref', 'pubmed'], 'open_access': {'is_oa': False, 'oa_status': 'closed', 'oa_url': None, 'any_repository_has_fulltext': False}, 'authorships': [{'author_position': 'first', 'author': {'id': 'https://openalex.org/A5051425756', 'display_name': 'Roberto Meloni', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I189158943', 'display_name': 'University of Milan', 'ror': 'https://ror.org/00wjc7c48', 'country_code': 'IT', 'type': 'education', 'lineage': ['https://openalex.org/I189158943']}], 'countries': ['IT'], 'is_corresponding': False, 'raw_author_name': 'Roberto Meloni', 'raw_affiliation_strings': ['Department of Physics, Università degli Studi di Milano, via Celoria 16, 20133 Milano, Italy'], 'affiliations': [{'raw_affiliation_string': 'Department of Physics, Università degli Studi di Milano, via Celoria 16, 20133 Milano, Italy', 'institution_ids': ['https://openalex.org/I189158943']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5044583992', 'display_name': 'Carlo Camilloni', 'orcid': 'https://orcid.org/0000-0002-9923-8590'}, 'institutions': [{'id': 'https://openalex.org/I241749', 'display_name': 'University of Cambridge', 'ror': 'https://ror.org/013meh722', 'country_code': 'GB', 'type': 'education', 'lineage': ['https://openalex.org/I241749']}], 'countries': ['GB'], 'is_corresponding': False, 'raw_author_name': 'Carlo Camilloni', 'raw_affiliation_strings': ['Department of Chemistry , University of Cambridge , Lensfield Road , Cambridge CB2 1EW , U.K.'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry , University of Cambridge , Lensfield Road , Cambridge CB2 1EW , U.K.', 'institution_ids': ['https://openalex.org/I241749']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5087634120', 'display_name': 'Guido Tiana', 'orcid': 'https://orcid.org/0000-0001-9868-1809'}, 'institutions': [{'id': 'https://openalex.org/I4210136779', 'display_name': 'Istituto Nazionale di Fisica Nucleare, Sezione di Milano', 'ror': 'https://ror.org/04w4m6z96', 'country_code': 'IT', 'type': 'facility', 'lineage': ['https://openalex.org/I160013858', 'https://openalex.org/I4210136779', 'https://openalex.org/I93860229']}, {'id': 'https://openalex.org/I189158943', 'display_name': 'University of Milan', 'ror': 'https://ror.org/00wjc7c48', 'country_code': 'IT', 'type': 'education', 'lineage': ['https://openalex.org/I189158943']}], 'countries': ['IT'], 'is_corresponding': False, 'raw_author_name': 'Guido Tiana', 'raw_affiliation_strings': ['Department of Physics, Università degli Studi di Milano, and INFN, via Celoria 16, 20133 Milano, Italy'], 'affiliations': [{'raw_affiliation_string': 'Department of Physics, Università degli Studi di Milano, and INFN, via Celoria 16, 20133 Milano, Italy', 'institution_ids': ['https://openalex.org/I4210136779', 'https://openalex.org/I189158943']}]}], 'institution_assertions': [], 'countries_distinct_count': 2, 'institutions_distinct_count': 3, 'corresponding_author_ids': [], 'corresponding_institution_ids': [], 'apc_list': None, 'apc_paid': None, 'fwci': 0.387, 'has_fulltext': True, 'fulltext_origin': 'ngrams', 'cited_by_count': 7, 'citation_normalized_percentile': {'value': 0.627616, 'is_in_top_1_percent': False, 'is_in_top_10_percent': False}, 'cited_by_percentile_year': {'min': 83, 'max': 84}, 'biblio': {'volume': '10', 'issue': '2', 'first_page': '846', 'last_page': '854'}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T10044', 'display_name': 'Protein Structure and Dynamics', 'score': 1.0, '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': 1.0, '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/T11162', 'display_name': 'Enzyme Structure and Function', 'score': 0.9997, 'subfield': {'id': 'https://openalex.org/subfields/2505', 'display_name': 'Materials Chemistry'}, 'field': {'id': 'https://openalex.org/fields/25', 'display_name': 'Materials Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T10683', 'display_name': 'Mass Spectrometry Techniques and Applications', 'score': 0.9983, 'subfield': {'id': 'https://openalex.org/subfields/1607', 'display_name': 'Spectroscopy'}, 'field': {'id': 'https://openalex.org/fields/16', 'display_name': 'Chemistry'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}], 'keywords': [{'id': 'https://openalex.org/keywords/guanidine', 'display_name': 'Guanidine', 'score': 0.9607447}, {'id': 'https://openalex.org/keywords/guanidinium-chloride', 'display_name': 'Guanidinium chloride', 'score': 0.84052753}, {'id': 'https://openalex.org/keywords/random-coil', 'display_name': 'Random coil', 'score': 0.4320744}], 'concepts': [{'id': 'https://openalex.org/C2779463914', 'wikidata': 'https://www.wikidata.org/wiki/Q183309', 'display_name': 'Guanidine', 'level': 2, 'score': 0.9607447}, {'id': 'https://openalex.org/C2777654166', 'wikidata': 'https://www.wikidata.org/wiki/Q415903', 'display_name': 'Guanidinium chloride', 'level': 3, 'score': 0.84052753}, {'id': 'https://openalex.org/C2780365088', 'wikidata': 'https://www.wikidata.org/wiki/Q48318', 'display_name': 'Urea', 'level': 2, 'score': 0.7075699}, {'id': 'https://openalex.org/C59593255', 'wikidata': 'https://www.wikidata.org/wiki/Q901663', 'display_name': 'Molecular dynamics', 'level': 2, 'score': 0.58067065}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.565081}, {'id': 'https://openalex.org/C2778695967', 'wikidata': 'https://www.wikidata.org/wiki/Q44791900', 'display_name': 'Chloride', 'level': 2, 'score': 0.45358}, {'id': 'https://openalex.org/C34349673', 'wikidata': 'https://www.wikidata.org/wiki/Q899124', 'display_name': 'Random coil', 'level': 3, 'score': 0.4320744}, {'id': 'https://openalex.org/C62614982', 'wikidata': 'https://www.wikidata.org/wiki/Q904984', 'display_name': 'Protein secondary structure', 'level': 2, 'score': 0.298801}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.2714776}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.197068}, {'id': 'https://openalex.org/C55493867', 'wikidata': 'https://www.wikidata.org/wiki/Q7094', 'display_name': 'Biochemistry', 'level': 1, 'score': 0.11170301}, {'id': 'https://openalex.org/C181199279', 'wikidata': 'https://www.wikidata.org/wiki/Q8047', 'display_name': 'Enzyme', 'level': 2, 'score': 0.0}], 'mesh': [], 'locations_count': 2, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1021/ct400879v', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S189701308', 'display_name': 'Journal of Chemical Theory and Computation', 'issn_l': '1549-9618', 'issn': ['1549-9618', '1549-9626'], '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': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, {'is_oa': False, 'landing_page_url': 'https://pubmed.ncbi.nlm.nih.gov/26580058', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S4306525036', 'display_name': 'PubMed', 'issn_l': None, 'issn': None, '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': ['National Institutes of Health'], 'type': 'repository'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}], 'best_oa_location': None, 'sustainable_development_goals': [{'display_name': 'Clean water and sanitation', 'id': 'https://metadata.un.org/sdg/6', 'score': 0.86}], 'grants': [], 'datasets': [], 'versions': [], 'referenced_works_count': 49, 'referenced_works': ['https://openalex.org/W1658649599', 'https://openalex.org/W1964758803', 'https://openalex.org/W1976993208', 'https://openalex.org/W1979716756', 'https://openalex.org/W1986986500', 'https://openalex.org/W1988624456', 'https://openalex.org/W1991329443', 'https://openalex.org/W1993177346', 'https://openalex.org/W1995907662', 'https://openalex.org/W2016094489', 'https://openalex.org/W2024291591', 'https://openalex.org/W2032363535', 'https://openalex.org/W2033782813', 'https://openalex.org/W2037159954', 'https://openalex.org/W2048917256', 'https://openalex.org/W2051039246', 'https://openalex.org/W2052735470', 'https://openalex.org/W2055285495', 'https://openalex.org/W2055648985', 'https://openalex.org/W2062338207', 'https://openalex.org/W2071827681', 'https://openalex.org/W2073898109', 'https://openalex.org/W2074140794', 'https://openalex.org/W2088809689', 'https://openalex.org/W2093314996', 'https://openalex.org/W2095911937', 'https://openalex.org/W2101874060', 'https://openalex.org/W2109019436', 'https://openalex.org/W2112154906', 'https://openalex.org/W2114304598', 'https://openalex.org/W2126338511', 'https://openalex.org/W2131288855', 'https://openalex.org/W2132163861', 'https://openalex.org/W2135860334', 'https://openalex.org/W2141920771', 'https://openalex.org/W2146950091', 'https://openalex.org/W2147313881', 'https://openalex.org/W2149655632', 'https://openalex.org/W2153865022', 'https://openalex.org/W2156016724', 'https://openalex.org/W2156502139', 'https://openalex.org/W2160544821', 'https://openalex.org/W2316981376', 'https://openalex.org/W2328082688', 'https://openalex.org/W2333054591', 'https://openalex.org/W2792143480', 'https://openalex.org/W2963531810', 'https://openalex.org/W3100565380', 'https://openalex.org/W4233269677'], 'related_works': ['https://openalex.org/W2582023353', 'https://openalex.org/W252693047', 'https://openalex.org/W2382467011', 'https://openalex.org/W2152120207', 'https://openalex.org/W2084205559', 'https://openalex.org/W2069939033', 'https://openalex.org/W2064593893', 'https://openalex.org/W2051070645', 'https://openalex.org/W2025688597', 'https://openalex.org/W126779333'], 'abstract_inverted_index': {'The': [0, 82], 'denatured': [1, 47], 'state': [2, 141], 'of': [3, 52, 56, 59, 78, 90, 105], 'polypeptides': [4], 'and': [5, 13, 32, 55, 76, 96, 118, 138], 'proteins,': [6], 'stabilized': [7], 'by': [8, 22], 'chemical': [9], 'denaturants': [10], 'like': [11], 'urea': [12, 117], 'guanidine': [14, 98, 119, 148], 'chloride,': [15, 120], 'displays': [16], 'residual': [17], 'secondary': [18, 80], 'structure': [19], 'when': [20], 'studied': [21], 'nuclear-magnetic-resonance': [23], 'spectroscopy.': [24], 'However,': [25], 'these': [26], 'experimental': [27, 42], 'techniques': [28], 'are': [29], 'weakly': [30], 'sensitive,': [31], 'thus': [33], 'molecular-dynamics': [34], 'simulations': [35, 110], 'can': [36], 'be': [37], 'useful': [38], 'to': [39, 86, 112], 'complement': [40], 'the': [41, 46, 60, 66, 74, 87, 103, 109, 130, 135], 'findings.': [43], 'To': [44], 'sample': [45], 'state,': [48], 'we': [49], 'made': [50], 'use': [51], 'massively-parallel': [53], 'computers': [54], 'a': [57, 140, 144, 151], 'variant': [58], 'replica': [61], 'exchange': [62], 'algorithm,': [63], 'in': [64, 92, 94, 97], 'which': [65, 142], 'different': [67, 106, 127], 'branches,': [68], 'connected': [69], 'with': [70, 102], 'unbiased': [71], 'replicas,': [72], 'favor': [73], 'formation': [75], 'disruption': [77], 'local': [79], 'structure.': [81], 'algorithm': [83], 'is': [84], 'applied': [85], 'second': [88], 'hairpin': [89], 'GB1': [91], 'water,': [93], 'urea,': [95], 'chloride.': [99], 'We': [100], 'show': [101], 'help': [104], 'criteria': [107], 'that': [108, 116], 'converge': [111], 'equilibrium.': [113], 'It': [114], 'results': [115], 'besides': [121], 'inducing': [122], 'some': [123], 'polyproline-II': [124], 'structure,': [125], 'have': [126], 'effect': [128], 'on': [129], 'hairpin.': [131], 'Urea': [132], 'disrupts': [133], 'completely': [134], 'native': [136], 'region': [137], 'stabilizes': [139], 'resembles': [143], 'random': [145], 'coil,': [146], 'while': [147], 'chloride': [149], 'has': [150], 'milder': [152], 'effect.': [153]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2025688597', 'counts_by_year': [{'year': 2020, 'cited_by_count': 1}, {'year': 2018, 'cited_by_count': 1}, {'year': 2017, 'cited_by_count': 2}, {'year': 2015, 'cited_by_count': 1}, {'year': 2014, 'cited_by_count': 1}, {'year': 2013, 'cited_by_count': 1}], 'updated_date': '2024-12-10T17:47:22.252792', 'created_date': '2016-06-24'}