cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1ks3gx
title: CCDC 1453139: Experimental Crystal Structure Determination

description: Related Article: Takashi Takeda, Tomoyuki Akutagawa|2016|Chem.-Eur.J.|22|7763|doi:10.1002/chem.201600794
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks3hy
title: CCDC 1453140: Experimental Crystal Structure Determination

description: Related Article: Takashi Takeda, Tomoyuki Akutagawa|2016|Chem.-Eur.J.|22|7763|doi:10.1002/chem.201600794
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks3jz
title: CCDC 1453141: Experimental Crystal Structure Determination

description: Related Article: Takashi Takeda, Tomoyuki Akutagawa|2016|Chem.-Eur.J.|22|7763|doi:10.1002/chem.201600794
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks3k0
title: CCDC 1453142: Experimental Crystal Structure Determination

description: Related Article: Takashi Takeda, Tomoyuki Akutagawa|2016|Chem.-Eur.J.|22|7763|doi:10.1002/chem.201600794
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks3l1
title: CCDC 1453143: Experimental Crystal Structure Determination

description: Related Article: Takashi Takeda, Tomoyuki Akutagawa|2016|Chem.-Eur.J.|22|7763|doi:10.1002/chem.201600794
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks3m2
title: CCDC 1453144: Experimental Crystal Structure Determination

description: Related Article: Takashi Takeda, Tomoyuki Akutagawa|2016|Chem.-Eur.J.|22|7763|doi:10.1002/chem.201600794
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks3p4
title: CCDC 1453146: Experimental Crystal Structure Determination

description: Related Article: Wenqi Shen, Jing Li, Caiyun Zhang, Min Shi, Jun Zhang|2016|Chem.Asian J.|11|1883|doi:10.1002/asia.201600563
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ksb5v
title: CCDC 1453347: Experimental Crystal Structure Determination

description: Related Article: Yin Wei-Dong and Li Gui-Lian|2016|Z.Kristallogr.-New Cryst.Struct.|231|441|doi:10.1515/ncrs-2015-0124
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks3q5
title: CCDC 1453147: Experimental Crystal Structure Determination

description: Related Article: Wenqi Shen, Jing Li, Caiyun Zhang, Min Shi, Jun Zhang|2016|Chem.Asian J.|11|1883|doi:10.1002/asia.201600563
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.ccz2clz
title: CCDC 896011: Experimental Crystal Structure Determination

description: Related Article: Philippe Diaz, Weize Huang, Charles M. Keyari, Brian Buttrick, Lauren Price, Nicolas Guilloteau, Sasmita Tripathy, Vanessa G. Sperandio, Frank R. Fronczek, Fanny Astruc-Diaz, and Nina Isoherrane|2016|J.Med.Chem.|59|2579|doi:10.1021/acs.jmedchem.5b01780
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.ccz2cky
title: CCDC 896010: Experimental Crystal Structure Determination

description: Related Article: Philippe Diaz, Weize Huang, Charles M. Keyari, Brian Buttrick, Lauren Price, Nicolas Guilloteau, Sasmita Tripathy, Vanessa G. Sperandio, Frank R. Fronczek, Fanny Astruc-Diaz, and Nina Isoherrane|2016|J.Med.Chem.|59|2579|doi:10.1021/acs.jmedchem.5b01780
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ksc7y
title: CCDC 1453380: Experimental Crystal Structure Determination

description: Related Article: Simon Kaufhold, Lydia Petermann, Dieter Sorsche, Sven Rau|2017|Chem.-Eur.J.|23|2271|doi:10.1002/chem.201605391
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ksc8z
title: CCDC 1453381: Experimental Crystal Structure Determination

description: Related Article: Simon Kaufhold, Lydia Petermann, Dieter Sorsche, Sven Rau|2017|Chem.-Eur.J.|23|2271|doi:10.1002/chem.201605391
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ksc90
title: CCDC 1453382: Experimental Crystal Structure Determination

description: Related Article: Simon Kaufhold, Lydia Petermann, Dieter Sorsche, Sven Rau|2017|Chem.-Eur.J.|23|2271|doi:10.1002/chem.201605391
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks3v9
title: CCDC 1453151: Experimental Crystal Structure Determination

description: Related Article: V.Yu.Gusev, A.V.Radushev|2016|Koord.Khim.|42|763|doi:10.1134/S1070328416120022
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks3wb
title: CCDC 1453152: Experimental Crystal Structure Determination

description: Related Article: Manuel Wilke, Ana Guilherme Buzanich, Uwe Reinholz, Klaus Rademann, Franziska Emmerling|2016|Dalton Trans.|45|9460|doi:10.1039/C6DT00787B
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks3xc
title: CCDC 1453153: Experimental Crystal Structure Determination

description: Related Article: Manuel Wilke, Ana Guilherme Buzanich, Uwe Reinholz, Klaus Rademann, Franziska Emmerling|2016|Dalton Trans.|45|9460|doi:10.1039/C6DT00787B
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks3yd
title: CCDC 1453154: Experimental Crystal Structure Determination

description: Related Article: Manuel Wilke, Ana Guilherme Buzanich, Uwe Reinholz, Klaus Rademann, Franziska Emmerling|2016|Dalton Trans.|45|9460|doi:10.1039/C6DT00787B
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks3zf
title: CCDC 1453155: Experimental Crystal Structure Determination

description: Related Article: Damir A. Safin, Maria G. Babashkina, Mariusz P. Mitoraj, Piotr Kubisiak, Koen Robeyns, Michael Bolte, Yann Garcia|2016|Inorg.Chem.Front.|3|1419|doi:10.1039/C6QI00298F
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks40h
title: CCDC 1453156: Experimental Crystal Structure Determination

description: Related Article: Damir A. Safin, Maria G. Babashkina, Mariusz P. Mitoraj, Piotr Kubisiak, Koen Robeyns, Michael Bolte, Yann Garcia|2016|Inorg.Chem.Front.|3|1419|doi:10.1039/C6QI00298F
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks41j
title: CCDC 1453157: Experimental Crystal Structure Determination

description: Related Article: Stephanie. W. Chang, Andrew R. Lewis, Kathleen E. Prosser, John R. Thompson, Margarita Gladkikh, Marcel B. Bally, Jeffrey J. Warren, and Charles J. Walsby|2016|Inorg.Chem.|55|4850|doi:10.1021/acs.inorgchem.6b00359
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks42k
title: CCDC 1453158: Experimental Crystal Structure Determination

description: Related Article: Stephanie. W. Chang, Andrew R. Lewis, Kathleen E. Prosser, John R. Thompson, Margarita Gladkikh, Marcel B. Bally, Jeffrey J. Warren, and Charles J. Walsby|2016|Inorg.Chem.|55|4850|doi:10.1021/acs.inorgchem.6b00359
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks43l
title: CCDC 1453159: Experimental Crystal Structure Determination

description: Related Article: Stephanie. W. Chang, Andrew R. Lewis, Kathleen E. Prosser, John R. Thompson, Margarita Gladkikh, Marcel B. Bally, Jeffrey J. Warren, and Charles J. Walsby|2016|Inorg.Chem.|55|4850|doi:10.1021/acs.inorgchem.6b00359
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks44m
title: CCDC 1453160: Experimental Crystal Structure Determination

description: Related Article: William Meza-Morales, M. Mirian Estévez-Carmona, Yair Alvarez-Ricardo, Marco A. Obregón-Mendoza, Julia Cassani, Maria Teresa Ramirez-Apan, Carolina Escobedo-Martinez, Manuel Soriano-García, William F. Reynolds, Raul G. G. Enriquez|2019|Molecules|24|1598|doi:10.3390/molecules24081598
description: Related Article: William Meza-Morales, Marco A. Obregon-Mendoza, Manuel Soriano-García, Maria Miriam Estevez-Carmona, Ricardo Yair Alvarez, Simon Hernandez, Raul G. Enriquez|2017|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks45n
title: CCDC 1453161: Experimental Crystal Structure Determination

description: Related Article: Yahia N. Mabkhot, Assem Barakat, Salim S. Al-Showiman, Wolfgang Frey, Shams Uzzaman, Hazem A. Ghabbour|2016|Z.Kristallogr.-New Cryst.Struct.|231|521|doi:10.1515/ncrs-2015-0174
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1jrfvk
title: CCDC 1422709: Experimental Crystal Structure Determination

description: Related Article: Gamal A. E. Mostafa, Hazem A. Ghabbour,  Hatem A. Abdel-Aziz|2016|Z.Kristallogr.-New Cryst.Struct.|231|631|doi:10.1515/ncrs-2015-0219
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1kkc0h
title: CCDC 1446646: Experimental Crystal Structure Determination

description: Related Article: Wagner S. Terra, Sarah S. Ferreira, Rafael O. Costa, Luisa L. Mendes, Roberto W.A. Franco, Adailton J. Bortoluzzi, Jackson A.L.C. Resende, Christiane Fernandes, Adolfo Horn|2016|Inorg.Chim.Acta|450|353|doi:10.1016/j.ica.2016.06.024
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.17426897
title: Absolute Binding Free Energy of POPG by SAFEP and Related Data and Analysis Scripts

description: A100 GPUs were used for the majority of simulations.

The following software were used in this work:



NAMD 3.0.1, CUDA v11080 (unbiased simulations, FEP)

NAMD 3.1a3 (RFEP)


The following Python packages were used in the analysis:



alchemlyb 2.4.1

numpy 1.26.2

PyMBAR 4.0.3

safep 0.1.4

scipy 1.11.4


Most analyses used the safep package available at https://github.com/BranniganLab/safep.
DOI: 10.5281/zenodo.17426898
title: Absolute Binding Free Energy of POPG by SAFEP and Related Data and Analysis Scripts

description: A100 GPUs were used for the majority of simulations.

The following software were used in this work:



NAMD 3.0.1, CUDA v11080 (unbiased simulations, FEP)

NAMD 3.1a3 (RFEP)


The following Python packages were used in the analysis:



alchemlyb 2.4.1

numpy 1.26.2

PyMBAR 4.0.3

safep 0.1.4

scipy 1.11.4


Most analyses used the safep package available at https://github.com/BranniganLab/safep.
DOI: 10.5517/ccdc.csd.cc1kkc2k
title: CCDC 1446648: Experimental Crystal Structure Determination

description: Related Article: Wagner S. Terra, Sarah S. Ferreira, Rafael O. Costa, Luisa L. Mendes, Roberto W.A. Franco, Adailton J. Bortoluzzi, Jackson A.L.C. Resende, Christiane Fernandes, Adolfo Horn|2016|Inorg.Chim.Acta|450|353|doi:10.1016/j.ica.2016.06.024
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1kkc1j
title: CCDC 1446647: Experimental Crystal Structure Determination

description: Related Article: Wagner S. Terra, Sarah S. Ferreira, Rafael O. Costa, Luisa L. Mendes, Roberto W.A. Franco, Adailton J. Bortoluzzi, Jackson A.L.C. Resende, Christiane Fernandes, Adolfo Horn|2016|Inorg.Chim.Acta|450|353|doi:10.1016/j.ica.2016.06.024
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ksbb0
title: CCDC 1453352: Experimental Crystal Structure Determination

description: Related Article: Mithrabinda K. Poduval, Iratxe Arrechea-Marcos, M. Carmen Ruiz Delgado, Taiho Park, J. Teodomiro López Navarrete, Rocío Ponce Ortiz, Tae-Hyun Kim|2016|RSC Advances|6|44272|doi:10.1039/C6RA07389A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1jykjk
title: CCDC 1428589: Experimental Crystal Structure Determination

description: Related Article: Inese Mierina, Emilis Gudelis, Dmitrijs Stepanovs, Mara Jure, Anatoly Mishnev, Maria Kolympadi, Dean Marković|2016|Z.Kristallogr.-New Cryst.Struct.|231|657|doi:10.1515/ncrs-2015-0235
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ksbc1
title: CCDC 1453353: Experimental Crystal Structure Determination

description: Related Article: Mithrabinda K. Poduval, Iratxe Arrechea-Marcos, M. Carmen Ruiz Delgado, Taiho Park, J. Teodomiro López Navarrete, Rocío Ponce Ortiz, Tae-Hyun Kim|2016|RSC Advances|6|44272|doi:10.1039/C6RA07389A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks47q
title: CCDC 1453163: Experimental Crystal Structure Determination

description: Related Article: Federica Mandoj, Giuseppe Pomarico, Frank R. Fronczek, Kevin M. Smith, Roberto Paolesse|2016|J.Porphyrins Phthalocyanines|20|1256|doi:10.1142/S1088424616500978
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ks48r
title: CCDC 1453164: Experimental Crystal Structure Determination

description: Related Article: Federica Mandoj, Giuseppe Pomarico, Frank R. Fronczek, Kevin M. Smith, Roberto Paolesse|2016|J.Porphyrins Phthalocyanines|20|1256|doi:10.1142/S1088424616500978
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.