cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.25505/fiz.icsd.cc2j2s6m
title: CSD 2326370: Experimental Crystal Structure Determination

description: Related Article: Arka Sarkar, Frank T. Cerasoli, Gayatri Viswanathan, Davide Donadio, Kirill Kovnir|2024|ACS Applied Materials and Interfaces|16|39613|doi:10.1021/acsami.4c06694
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.25549/whittington-ouc11399fg7t
title: Dick Whittington Photography Collection, 1924-1987

description: The "Dick" Whittington Studio was the largest and finest photography studio in the Los Angeles area from 1924 to 1987. Specializing in commercial photography, the Whittington Studio took photographs for nearly every major business and organization in Los Angeles; in so doing, they documented the growth and commercial development of Los Angeles. Clients included Max Factor, the Broadway, Bullock's, and May Co. department stores, the California Fruit Growers Association, Signal Oil, Shell Oil, Union Oil, Van de Kamp's bakeries, Forest Lawn, Sparkletts Water, CBS, Don Lee Television, Goodyear Tire and Rubber, real estate developers, construction companies, automobile, aircraft, and railroad companies, and drive-in theaters. Another notable client was the University of Southern California, which contracted with the Whittington Studios for coverage of athletic and other events. The collection consists primarily of roughly 500,000 negatives; the rest are photoprints. Supporters The collection is only partially digitized, but thanks to the generous help of the National Endowment for the Humanities (NEH) and the National Historical Publications and Records Commission (NHPRC), the USC Libraries has digitized 76,645 at-risk negatives in obsolete formats from the 1920s to 1940s.
DOI: 10.5281/zenodo.17208565
title: Insights into the Catalytic Activity of a Metagenome-Derived Urethanase

description: Reduced molecular dynamics (MD) trajectories (5,000 snapshots each, representing 1 μs of simulation) for both amidase and esterase activities of the AlphaFold model of UMG-SP2 are provided, along with the corresponding starting geometries in PDB format. The simulations were performed for the UMG-SP2 complex with the 4-nitrophenyl benzylcarbamate (pNC) substrate, using the MM level of theory, the AMBER force field, and the NAMD software package.
description: The discovery of urethanases shows an opportunity to access biotechnological recycling of polyurethane-based plastics (PURs), widely used in the manufacture of everyday materials. However, the mechanistic understanding of these enzymes remains under debate. In this work, we report a QM/MM-based mechanistic study of the metagenome-derived urethanase UMG-SP-2 catalyzing the degradation of a urethane-like model compound, 4-nitrophenyl benzylcarbamate (pNC). A high-quality structural model generated with AlphaFold2, prior to the availability of the crystal structure, accurately captured the Ser-Ser-Lys catalytic triad characteristic of amidase signature enzymes. Highly accurate constant-pH non-equilibrium molecular dynamics and Monte Carlo (neMD/MC) simulations provided the full titration curve of active site Lys, explaining the need for alkaline media for the enzyme to be active. The generation of the free energy landscape, obtained by means of free energy perturbation methods with the M06-2X DFT functional describing the QM region of the full system, reveals an esterase-like three-step mechanism of UMG-SP-2, acylation, hydrolysis, and decarboxylation, with all steps being kinetically feasible. Our computational results show very good agreement with experimental kinetic data, with a calculated free energy barrier of 21.2 kcal/mol for the rate-determining step, compared to 22.9 kcal/mol derived from the experimentally measured turnover frequency (TOF). The present results also open the door for the final decarboxylation occurring in solution after release of the product of the hydrolysis step, or within the active site. These findings provide atomistic insight into urethanase function and establish a robust framework for the future design of biocatalysts targeting polyurethane degradation.
DOI: 10.5281/zenodo.17208566
title: Insights into the Catalytic Activity of a Metagenome-Derived Urethanase

description: Reduced molecular dynamics (MD) trajectories (5,000 snapshots each, representing 1 μs of simulation) for both amidase and esterase activities of the AlphaFold model of UMG-SP2 are provided, along with the corresponding starting geometries in PDB format. The simulations were performed for the UMG-SP2 complex with the 4-nitrophenyl benzylcarbamate (pNC) substrate, using the MM level of theory, the AMBER force field, and the NAMD software package.
description: The discovery of urethanases shows an opportunity to access biotechnological recycling of polyurethane-based plastics (PURs), widely used in the manufacture of everyday materials. However, the mechanistic understanding of these enzymes remains under debate. In this work, we report a QM/MM-based mechanistic study of the metagenome-derived urethanase UMG-SP-2 catalyzing the degradation of a urethane-like model compound, 4-nitrophenyl benzylcarbamate (pNC). A high-quality structural model generated with AlphaFold2, prior to the availability of the crystal structure, accurately captured the Ser-Ser-Lys catalytic triad characteristic of amidase signature enzymes. Highly accurate constant-pH non-equilibrium molecular dynamics and Monte Carlo (neMD/MC) simulations provided the full titration curve of active site Lys, explaining the need for alkaline media for the enzyme to be active. The generation of the free energy landscape, obtained by means of free energy perturbation methods with the M06-2X DFT functional describing the QM region of the full system, reveals an esterase-like three-step mechanism of UMG-SP-2, acylation, hydrolysis, and decarboxylation, with all steps being kinetically feasible. Our computational results show very good agreement with experimental kinetic data, with a calculated free energy barrier of 21.2 kcal/mol for the rate-determining step, compared to 22.9 kcal/mol derived from the experimentally measured turnover frequency (TOF). The present results also open the door for the final decarboxylation occurring in solution after release of the product of the hydrolysis step, or within the active site. These findings provide atomistic insight into urethanase function and establish a robust framework for the future design of biocatalysts targeting polyurethane degradation.
DOI: 10.25505/fiz.icsd.cc2j2s7n
title: CSD 2326371: Experimental Crystal Structure Determination

description: Related Article: Arka Sarkar, Frank T. Cerasoli, Gayatri Viswanathan, Davide Donadio, Kirill Kovnir|2024|ACS Applied Materials and Interfaces|16|39613|doi:10.1021/acsami.4c06694
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.25549/whittington-ouc11399hcyp
title: Dick Whittington Photography Collection, 1924-1987

description: The "Dick" Whittington Studio was the largest and finest photography studio in the Los Angeles area from 1924 to 1987. Specializing in commercial photography, the Whittington Studio took photographs for nearly every major business and organization in Los Angeles; in so doing, they documented the growth and commercial development of Los Angeles. Clients included Max Factor, the Broadway, Bullock's, and May Co. department stores, the California Fruit Growers Association, Signal Oil, Shell Oil, Union Oil, Van de Kamp's bakeries, Forest Lawn, Sparkletts Water, CBS, Don Lee Television, Goodyear Tire and Rubber, real estate developers, construction companies, automobile, aircraft, and railroad companies, and drive-in theaters. Another notable client was the University of Southern California, which contracted with the Whittington Studios for coverage of athletic and other events. The collection consists primarily of roughly 500,000 negatives; the rest are photoprints. Supporters The collection is only partially digitized, but thanks to the generous help of the National Endowment for the Humanities (NEH) and the National Historical Publications and Records Commission (NHPRC), the USC Libraries has digitized 76,645 at-risk negatives in obsolete formats from the 1920s to 1940s.
DOI: 10.15468/dl.q2jxkj
title: Occurrence Download

description: A dataset containing 54402 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 }
 ]
 },
 "TaxonKey is one of (Leucopogon nitidus, Petrophile misturata, Polygala pedemontana, Scaevola bursariifolia, Sphaerolobium drummondii, Onosma atila-ocakii, Leucopogon audax, Onosma hawramanensis, Eragrostis patentissima, Triodia cremnophila, Triodia infesta, Quercus rotensis, Murbeckiella sousae, Thryptomene planiflora, Quercus brantii, Quercus fulva, Quercus jolonensis, Quercus pseudococcifera, Melilotus tauricus, Onosma subulifolia, Onosma sericea, Schoenus tesquorum, Triodia mitchellii, Elaeocarpus williamsianus, Polygala gracilipes, Townsendia condensata, Homalanthus stillingifolius, Quercus faginea, Crinum uniflorum, Haworthia regina, Chordifex microcodon, Thryptomene podantha, Crinum joesmithii, Leucopogon ozothamnoides, Onosma setosa, Onosma graeca, Leucopogon stokesii, Petrophile incurvata, Scaevola kallophylla, Sphaerolobium calcicola, Petrophile prostrata, Corchorus mitchellensis, Hydrocotyle alata, Hydrocotyle pedicellosa, Triodia biflora, Carlina pygmaea, Jurinea consanguinea, Adonis scrobiculata, Tracyina rostrata, Athanasia hirsuta, Athanasia juncea, Hydrocotyle modesta, Maresia pulchella, Eragrostis polytricha, Roepera macrocarpos, Quercus alvordiana, Petrophile recurva, Polygala supina, Scaevola restiacea, Polygala guneri, Erythroxylum pictum, Triodia microstachya, Schoenus rupicola, Melilotus macrocarpus, Lasiopetalum dielsii, Quercus szechenyana, Eragrostis braunii, Scaevola aemula, Freylinia densiflora, Lasiopetalum hapalocalyx, Quercus berberidifolia, Quercus chrysolepis, Quercus durata, Quercus ignaciensis, Quercus jonesii, Quercus diosdadoi, Leucopogon hirsutus, Leucopogon tenuis, Onosma rechingeri, Onosma erecta, Onosma araratica, Coutaportla lorenceana, Elaeocarpus sedentarius, Polygala inexpectata, Polygala nicaeensis, Scaevola chrysopogon, Sphaerolobium vimineum, Corchorus asplenifolius, Corchorus carnarvonensis, Corchorus siliquosus, Hydrocotyle prolifera, Athanasia cochlearifolia, Mallotus dispersus, Thryptomene johnsonii, Thryptomene mucronulata, Thryptomene nealensis, Thryptomene stenophylla, Eragrostis desertorum)",
 "Year is greater than or equal to 1950"
 ]
}

 The dataset includes 54402 records from 486 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0019410-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.25549/whittington-ouc11399fcai
title: Dick Whittington Photography Collection, 1924-1987

description: The "Dick" Whittington Studio was the largest and finest photography studio in the Los Angeles area from 1924 to 1987. Specializing in commercial photography, the Whittington Studio took photographs for nearly every major business and organization in Los Angeles; in so doing, they documented the growth and commercial development of Los Angeles. Clients included Max Factor, the Broadway, Bullock's, and May Co. department stores, the California Fruit Growers Association, Signal Oil, Shell Oil, Union Oil, Van de Kamp's bakeries, Forest Lawn, Sparkletts Water, CBS, Don Lee Television, Goodyear Tire and Rubber, real estate developers, construction companies, automobile, aircraft, and railroad companies, and drive-in theaters. Another notable client was the University of Southern California, which contracted with the Whittington Studios for coverage of athletic and other events. The collection consists primarily of roughly 500,000 negatives; the rest are photoprints. Supporters The collection is only partially digitized, but thanks to the generous help of the National Endowment for the Humanities (NEH) and the National Historical Publications and Records Commission (NHPRC), the USC Libraries has digitized 76,645 at-risk negatives in obsolete formats from the 1920s to 1940s.
DOI: 10.25549/whittington-ouc11399furs
title: Dick Whittington Photography Collection, 1924-1987

description: The "Dick" Whittington Studio was the largest and finest photography studio in the Los Angeles area from 1924 to 1987. Specializing in commercial photography, the Whittington Studio took photographs for nearly every major business and organization in Los Angeles; in so doing, they documented the growth and commercial development of Los Angeles. Clients included Max Factor, the Broadway, Bullock's, and May Co. department stores, the California Fruit Growers Association, Signal Oil, Shell Oil, Union Oil, Van de Kamp's bakeries, Forest Lawn, Sparkletts Water, CBS, Don Lee Television, Goodyear Tire and Rubber, real estate developers, construction companies, automobile, aircraft, and railroad companies, and drive-in theaters. Another notable client was the University of Southern California, which contracted with the Whittington Studios for coverage of athletic and other events. The collection consists primarily of roughly 500,000 negatives; the rest are photoprints. Supporters The collection is only partially digitized, but thanks to the generous help of the National Endowment for the Humanities (NEH) and the National Historical Publications and Records Commission (NHPRC), the USC Libraries has digitized 76,645 at-risk negatives in obsolete formats from the 1920s to 1940s.
DOI: 10.25549/whittington-ouc11399f1js
title: Dick Whittington Photography Collection, 1924-1987

description: The "Dick" Whittington Studio was the largest and finest photography studio in the Los Angeles area from 1924 to 1987. Specializing in commercial photography, the Whittington Studio took photographs for nearly every major business and organization in Los Angeles; in so doing, they documented the growth and commercial development of Los Angeles. Clients included Max Factor, the Broadway, Bullock's, and May Co. department stores, the California Fruit Growers Association, Signal Oil, Shell Oil, Union Oil, Van de Kamp's bakeries, Forest Lawn, Sparkletts Water, CBS, Don Lee Television, Goodyear Tire and Rubber, real estate developers, construction companies, automobile, aircraft, and railroad companies, and drive-in theaters. Another notable client was the University of Southern California, which contracted with the Whittington Studios for coverage of athletic and other events. The collection consists primarily of roughly 500,000 negatives; the rest are photoprints. Supporters The collection is only partially digitized, but thanks to the generous help of the National Endowment for the Humanities (NEH) and the National Historical Publications and Records Commission (NHPRC), the USC Libraries has digitized 76,645 at-risk negatives in obsolete formats from the 1920s to 1940s.
DOI: 10.25549/whittington-ouc11399f1jg
title: Dick Whittington Photography Collection, 1924-1987

description: The "Dick" Whittington Studio was the largest and finest photography studio in the Los Angeles area from 1924 to 1987. Specializing in commercial photography, the Whittington Studio took photographs for nearly every major business and organization in Los Angeles; in so doing, they documented the growth and commercial development of Los Angeles. Clients included Max Factor, the Broadway, Bullock's, and May Co. department stores, the California Fruit Growers Association, Signal Oil, Shell Oil, Union Oil, Van de Kamp's bakeries, Forest Lawn, Sparkletts Water, CBS, Don Lee Television, Goodyear Tire and Rubber, real estate developers, construction companies, automobile, aircraft, and railroad companies, and drive-in theaters. Another notable client was the University of Southern California, which contracted with the Whittington Studios for coverage of athletic and other events. The collection consists primarily of roughly 500,000 negatives; the rest are photoprints. Supporters The collection is only partially digitized, but thanks to the generous help of the National Endowment for the Humanities (NEH) and the National Historical Publications and Records Commission (NHPRC), the USC Libraries has digitized 76,645 at-risk negatives in obsolete formats from the 1920s to 1940s.
DOI: 10.5519/qd.ee071or6
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (20 records)
DOI: 10.25549/whittington-ouc11399go7v
title: Dick Whittington Photography Collection, 1924-1987

description: The "Dick" Whittington Studio was the largest and finest photography studio in the Los Angeles area from 1924 to 1987. Specializing in commercial photography, the Whittington Studio took photographs for nearly every major business and organization in Los Angeles; in so doing, they documented the growth and commercial development of Los Angeles. Clients included Max Factor, the Broadway, Bullock's, and May Co. department stores, the California Fruit Growers Association, Signal Oil, Shell Oil, Union Oil, Van de Kamp's bakeries, Forest Lawn, Sparkletts Water, CBS, Don Lee Television, Goodyear Tire and Rubber, real estate developers, construction companies, automobile, aircraft, and railroad companies, and drive-in theaters. Another notable client was the University of Southern California, which contracted with the Whittington Studios for coverage of athletic and other events. The collection consists primarily of roughly 500,000 negatives; the rest are photoprints. Supporters The collection is only partially digitized, but thanks to the generous help of the National Endowment for the Humanities (NEH) and the National Historical Publications and Records Commission (NHPRC), the USC Libraries has digitized 76,645 at-risk negatives in obsolete formats from the 1920s to 1940s.
DOI: 10.25549/whittington-ouc11399fg6t
title: Dick Whittington Photography Collection, 1924-1987

description: The "Dick" Whittington Studio was the largest and finest photography studio in the Los Angeles area from 1924 to 1987. Specializing in commercial photography, the Whittington Studio took photographs for nearly every major business and organization in Los Angeles; in so doing, they documented the growth and commercial development of Los Angeles. Clients included Max Factor, the Broadway, Bullock's, and May Co. department stores, the California Fruit Growers Association, Signal Oil, Shell Oil, Union Oil, Van de Kamp's bakeries, Forest Lawn, Sparkletts Water, CBS, Don Lee Television, Goodyear Tire and Rubber, real estate developers, construction companies, automobile, aircraft, and railroad companies, and drive-in theaters. Another notable client was the University of Southern California, which contracted with the Whittington Studios for coverage of athletic and other events. The collection consists primarily of roughly 500,000 negatives; the rest are photoprints. Supporters The collection is only partially digitized, but thanks to the generous help of the National Endowment for the Humanities (NEH) and the National Historical Publications and Records Commission (NHPRC), the USC Libraries has digitized 76,645 at-risk negatives in obsolete formats from the 1920s to 1940s.
DOI: 10.25549/whittington-ouc11399fur4
title: Dick Whittington Photography Collection, 1924-1987

description: The "Dick" Whittington Studio was the largest and finest photography studio in the Los Angeles area from 1924 to 1987. Specializing in commercial photography, the Whittington Studio took photographs for nearly every major business and organization in Los Angeles; in so doing, they documented the growth and commercial development of Los Angeles. Clients included Max Factor, the Broadway, Bullock's, and May Co. department stores, the California Fruit Growers Association, Signal Oil, Shell Oil, Union Oil, Van de Kamp's bakeries, Forest Lawn, Sparkletts Water, CBS, Don Lee Television, Goodyear Tire and Rubber, real estate developers, construction companies, automobile, aircraft, and railroad companies, and drive-in theaters. Another notable client was the University of Southern California, which contracted with the Whittington Studios for coverage of athletic and other events. The collection consists primarily of roughly 500,000 negatives; the rest are photoprints. Supporters The collection is only partially digitized, but thanks to the generous help of the National Endowment for the Humanities (NEH) and the National Historical Publications and Records Commission (NHPRC), the USC Libraries has digitized 76,645 at-risk negatives in obsolete formats from the 1920s to 1940s.
DOI: 10.25549/whittington-ouc11399f1gm
title: Dick Whittington Photography Collection, 1924-1987

description: The "Dick" Whittington Studio was the largest and finest photography studio in the Los Angeles area from 1924 to 1987. Specializing in commercial photography, the Whittington Studio took photographs for nearly every major business and organization in Los Angeles; in so doing, they documented the growth and commercial development of Los Angeles. Clients included Max Factor, the Broadway, Bullock's, and May Co. department stores, the California Fruit Growers Association, Signal Oil, Shell Oil, Union Oil, Van de Kamp's bakeries, Forest Lawn, Sparkletts Water, CBS, Don Lee Television, Goodyear Tire and Rubber, real estate developers, construction companies, automobile, aircraft, and railroad companies, and drive-in theaters. Another notable client was the University of Southern California, which contracted with the Whittington Studios for coverage of athletic and other events. The collection consists primarily of roughly 500,000 negatives; the rest are photoprints. Supporters The collection is only partially digitized, but thanks to the generous help of the National Endowment for the Humanities (NEH) and the National Historical Publications and Records Commission (NHPRC), the USC Libraries has digitized 76,645 at-risk negatives in obsolete formats from the 1920s to 1940s.