cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1zjpry
title: CCDC 1833301: Experimental Crystal Structure Determination

description: Related Article: Julia Miguel‐Donet,  Javier López‐Cabrelles,  Néstor Calvo Galve,  Eugenio Coronado,  Guillermo Mínguez Espallargas|2018|Chem.-Eur.J.|24|12426|doi:10.1002/chem.201802510
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.cc1zjpsz
title: CCDC 1833302: Experimental Crystal Structure Determination

description: Related Article: Julia Miguel‐Donet,  Javier López‐Cabrelles,  Néstor Calvo Galve,  Eugenio Coronado,  Guillermo Mínguez Espallargas|2018|Chem.-Eur.J.|24|12426|doi:10.1002/chem.201802510
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.15527858
title: Polymyxins slow down lateral diffusion of proteins and lipopolysaccharide in the E. coli outer membrane

description: Simulation files are included as follows:





gro_atmd.zip



Coordinate (*.gro) files from atomistic simulations









gro_cgmd.zip



Coordinate (*.gro) files from coarse-grained simulations





Each gro_*.zip file includes (i) the initial coordinates of each simulation system, and (ii) the final coordinates of each simulation replicate of each system.

Note: Coordinates of water molecules are excluded to reduce file sizes. Nonetheless, the number of water molecules in each system is mentioned in the corresponding *.top files.

 





mdp_topol.zip



MD simulation parameter (*.mdp) files

Topology (*.top) files - info on the number of molecules of each component in the simulation system









itp.zip



Topology parameter (*.itp) files describing atom type, bond, angle, dihedral etc. for each protein, lipid, polymyxin and solvent type.

ATMD directory - atomistic simulations

CGMD directory - coarse-grained simulations




Numerical source data for each quantitative plot (based on figure numbers) are provided in : Num_data_for_quant_plots.zip
DOI: 10.5281/zenodo.17438285
title: Polymyxins slow down lateral diffusion of proteins and lipopolysaccharide in the E. coli outer membrane

description: Simulation files are included as follows:





gro_atmd.zip



Coordinate (*.gro) files from atomistic simulations









gro_cgmd.zip



Coordinate (*.gro) files from coarse-grained simulations





Each gro_*.zip file includes (i) the initial coordinates of each simulation system, and (ii) the final coordinates of each simulation replicate of each system.

Note: Coordinates of water molecules are excluded to reduce file sizes. Nonetheless, the number of water molecules in each system is mentioned in the corresponding *.top files.

 





mdp_topol.zip



MD simulation parameter (*.mdp) files

Topology (*.top) files - info on the number of molecules of each component in the simulation system









itp.zip



Topology parameter (*.itp) files describing atom type, bond, angle, dihedral etc. for each protein, lipid, polymyxin and solvent type.

ATMD directory - atomistic simulations

CGMD directory - coarse-grained simulations




Numerical source data for each quantitative plot (based on figure numbers) are provided in : Num_data_for_quant_plots.zip
DOI: 10.5517/ccdc.csd.cc1zjpt0
title: CCDC 1833303: Experimental Crystal Structure Determination

description: Related Article: Joanna Wojnarska, Marlena Gryl, Tomasz Seidler, Katarzyna Stadnicka|2018|CrystEngComm|20|3638|doi:10.1039/C8CE00568K
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.cc1zjpv1
title: CCDC 1833304: Experimental Crystal Structure Determination

description: Related Article: Joanna Wojnarska, Marlena Gryl, Tomasz Seidler, Katarzyna Stadnicka|2018|CrystEngComm|20|3638|doi:10.1039/C8CE00568K
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.cc1zjqqy
title: CCDC 1833331: Experimental Crystal Structure Determination

description: Related Article: A. V. Konysheva, A. E. Zhukova, M. V. Dmitriev, V. V. Grishko|2018|Khim.Prir.Soedin|54|1094|doi:10.1007/s10600-018-2564-z
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.cc1zjqrz
title: CCDC 1833332: Experimental Crystal Structure Determination

description: Related Article: A. V. Konysheva, A. E. Zhukova, M. V. Dmitriev, V. V. Grishko|2018|Khim.Prir.Soedin|54|1094|doi:10.1007/s10600-018-2564-z
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.cc1zjqs0
title: CCDC 1833333: Experimental Crystal Structure Determination

description: Related Article: A. V. Konysheva, A. E. Zhukova, M. V. Dmitriev, V. V. Grishko|2018|Khim.Prir.Soedin|54|1094|doi:10.1007/s10600-018-2564-z
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.cc1zjqt1
title: CCDC 1833334: Experimental Crystal Structure Determination

description: Related Article: A. V. Konysheva, A. E. Zhukova, M. V. Dmitriev, V. V. Grishko|2018|Khim.Prir.Soedin|54|1094|doi:10.1007/s10600-018-2564-z
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.cc1zjslw
title: CCDC 1833389: Experimental Crystal Structure Determination

description: Related Article: Tomasz G. Witkowski, Paul Richardson, Bulat Gabidullin, Anguang Hu, Muralee Murugesu|2018|ChemPlusChem|83|984|doi:10.1002/cplu.201800414
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.cc1q6cq0
title: CCDC 1585052: Experimental Crystal Structure Determination

description: Related Article: Tomasz G. Witkowski, Paul Richardson, Bulat Gabidullin, Anguang Hu, Muralee Murugesu|2018|ChemPlusChem|83|984|doi:10.1002/cplu.201800414
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.cc1zjsny
title: CCDC 1833391: Experimental Crystal Structure Determination

description: Related Article: Tomasz G. Witkowski, Paul Richardson, Bulat Gabidullin, Anguang Hu, Muralee Murugesu|2018|ChemPlusChem|83|984|doi:10.1002/cplu.201800414
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.cc1zjspz
title: CCDC 1833392: Experimental Crystal Structure Determination

description: Related Article: Tomasz G. Witkowski, Paul Richardson, Bulat Gabidullin, Anguang Hu, Muralee Murugesu|2018|ChemPlusChem|83|984|doi:10.1002/cplu.201800414
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.cc1ptnrx
title: CCDC 1573800: Experimental Crystal Structure Determination

description: Related Article: Pierre-Olivier Schwartz, Sebastian Förtsch, Elena Mena-Osteritz, Dagmar Weirather-Köstner, Mario Wachtler, Peter Bäuerle|2018|RSC Advances|8|14193|doi:10.1039/C8RA00129D
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.cc1zjqy5
title: CCDC 1833338: Experimental Crystal Structure Determination

description: Related Article: Sonia Hayani, Yusuf Sert, Yassir Filali Baba, Fouad Benhiba, Fouad Ouazzani Chahdi, Fatim-Zahra Laraqui, Joel T. Mague, Brahim El Ibrahimi, Nada Kheira Sebbar, Youssef Kandri Rodi, El Mokhtar Essassi|2021|J.Mol.Struct.|1227|129520|doi:10.1016/j.molstruc.2020.129520
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.cc1zjr08
title: CCDC 1833340: Experimental Crystal Structure Determination

description: Related Article: Corey P. Burns, Xin Yang, Joshua D. Wofford, Nattamai S. Bhuvanesh, Michael B. Hall, Michael Nippe|2018|Angew.Chem.,Int.Ed.|57|8144|doi:10.1002/anie.201803761
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.cc1zjr19
title: CCDC 1833341: Experimental Crystal Structure Determination

description: Related Article: Corey P. Burns, Xin Yang, Joshua D. Wofford, Nattamai S. Bhuvanesh, Michael B. Hall, Michael Nippe|2018|Angew.Chem.,Int.Ed.|57|8144|doi:10.1002/anie.201803761
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.cc1zjrcm
title: CCDC 1833351: Experimental Crystal Structure Determination

description: Related Article: Hang T. Dang, Vu T. Nguyen, Viet D. Nguyen, Hadi D. Arman, Oleg V. Larionov|2018|Org.Biomol.Chem.|16|3605|doi:10.1039/C8OB00745D
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.cc1zjrnx
title: CCDC 1833360: Experimental Crystal Structure Determination

description: Related Article: Chin-May Ngue, Ching-Wen Chiu, Gene-Hsiang Lee, Shie-Ming Peng, Man-Kit Leung, Chen-I. Yang, Yen-Hsiang Liu, Kuang-Lieh Lu|2018|Dalton Trans.|47|9341|doi:10.1039/C8DT01658E
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.cc1zjrpy
title: CCDC 1833361: Experimental Crystal Structure Determination

description: Related Article: Yoshiyuki Kageyama, Tomonori Ikegami, Shinnosuke Satonaga, Kazuma Obara, Hiroyasu Sato, Sadamu Takeda   |2020|ChemRxiv|||doi:10.26434/chemrxiv.11786088.v1
description: Related Article: Yoshiyuki Kageyama, Tomonori Ikegami, Shinnosuke Satonaga, Kazuma Obara, Hiroyasu Sato, Sadamu Takeda|2020|Chem.-Eur.J.|26|10759|doi:10.1002/chem.202000701
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.cc1zjs7j
title: CCDC 1833378: Experimental Crystal Structure Determination

description: Related Article: Wei Lu, Rei Kinjo|2018|Chem.-Eur.J.|24|15656|doi:10.1002/chem.201803139
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.cc1zjs9l
title: CCDC 1833380: Experimental Crystal Structure Determination

description: Related Article: Wei Lu, Rei Kinjo|2018|Chem.-Eur.J.|24|15656|doi:10.1002/chem.201803139
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.cc1zjscn
title: CCDC 1833382: Experimental Crystal Structure Determination

description: Related Article: Wei Lu, Rei Kinjo|2018|Chem.-Eur.J.|24|15656|doi:10.1002/chem.201803139
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.cc1zjsfq
title: CCDC 1833384: Experimental Crystal Structure Determination

description: Related Article: Wei Lu, Rei Kinjo|2018|Chem.-Eur.J.|24|15656|doi:10.1002/chem.201803139
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.cc1zjsgr
title: CCDC 1833385: Experimental Crystal Structure Determination

description: Related Article: Xiao-Ning Li,  Xiao-Yuan Wu,  Wan-Wan Zhao,  Ming-Xue Yang,  Rong-Min Yu,  Can-Zhong Lu|2018|Jiegou Huaxue|37|1645|doi:10.14102/j.cnki.0254-5861.2011-1984
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.cc1zjsr1
title: CCDC 1833394: Experimental Crystal Structure Determination

description: Related Article: Rakesh Kumar,  Sandeep Chaudhary,  Rohit Kumar,  Pooja Upadhyay,  Dinkar Sahal,  and Upendra Sharma|2018|J.Org.Chem.|83|11552|doi:10.1021/acs.joc.8b01520
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.cc1zjt1c
title: CCDC 1833403: Experimental Crystal Structure Determination

description: Related Article: Rakesh Kumar,  Sandeep Chaudhary,  Rohit Kumar,  Pooja Upadhyay,  Dinkar Sahal,  and Upendra Sharma|2018|J.Org.Chem.|83|11552|doi:10.1021/acs.joc.8b01520
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.cc1mlwvy
title: CCDC 1507711: Experimental Crystal Structure Determination

description: Related Article: Rakesh Kumar,  Sandeep Chaudhary,  Rohit Kumar,  Pooja Upadhyay,  Dinkar Sahal,  and Upendra Sharma|2018|J.Org.Chem.|83|11552|doi:10.1021/acs.joc.8b01520
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.cc1zjt2d
title: CCDC 1833404: Experimental Crystal Structure Determination

description: Related Article: Rakesh Kumar,  Sandeep Chaudhary,  Rohit Kumar,  Pooja Upadhyay,  Dinkar Sahal,  and Upendra Sharma|2018|J.Org.Chem.|83|11552|doi:10.1021/acs.joc.8b01520
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.cc1zjt5h
title: CCDC 1833407: Experimental Crystal Structure Determination

description: Related Article: Zhifeng Zhao,  Zhanhua Su,  Bowen Cong,  Wei Gao,  Xiujuan Ma|2018|J.Cluster Sci.|29|943|doi:10.1007/s10876-018-1390-6
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.cc1zjtcp
title: CCDC 1833413: Experimental Crystal Structure Determination

description: Related Article: Vivek Sharma, Vimal K. Bhardwaj, Swapandeep S. Chimni|2018|Chem. Sel.|3|5348|doi:10.1002/slct.201801217
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.cc1zjtfr
title: CCDC 1833415: Experimental Crystal Structure Determination

description: Related Article: I. A. Litvinov, S. V. Bukharov, F. A. Karamov|2019|Zh.Strukt.Khim.|60|302|doi:10.1134/S0022476619020185
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.cc1zjtgs
title: CCDC 1833416: Experimental Crystal Structure Determination

description: Related Article: I.A.Litvinov, S.V.Bukharov, F.A.Karamov|2019|Zh.Strukt.Khim.|60|302|doi:10.1134/S0022476619020185
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.cc1zjtht
title: CCDC 1833417: Experimental Crystal Structure Determination

description: Related Article: Chin-Yang Yu, Yu-Chun Lai|2018|RSC Advances|8|19341|doi:10.1039/C8RA03025A
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.cc1zjvgt
title: CCDC 1833447: Experimental Crystal Structure Determination

description: Related Article: Tongxiu Xu, Yan Wang, Keqing Tian, Ranran Wang, Jingyi Yan, Ping Zhang|2018|Youji Huaxue|38|2731|doi:10.6023/cjoc201804029
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.