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DatasetSite-based virtual-bond torsional and improper-torsional potentials of the terminally-blocked Ala-Ala dipeptide and terminally-blocked alanine, respectively calculated from the PM7/PCM energy surfaces
Mar 6, 2024

Lipska, Agnieszka G.; Sieradzan, Adam K.; Atmaca, Sümeyye; Czaplewski, Cezary; Liwo, Adam, 2024, "Site-based virtual-bond torsional and improper-torsional potentials of the terminally-blocked Ala-Ala dipeptide and terminally-blocked alanine, respectively calculated from the PM7/PCM energy surfaces", https://doi.org/10.18150/UEWYHQ, RepOD, V1

DatasetTiming data for the UNRES GPU/CPU MD calculations
Mar 6, 2024

Ocetkiewicz, Krzysztof M.; Czaplewski, Cezary; Krawczyk, Henryk; Lipska, Agnieszka G.; Liwo, Adam; Proficz, Jerzy; Sieradzan, Adam K.; Czarnul, Paweł, 2024, "Timing data for the UNRES GPU/CPU MD calculations", https://doi.org/10.18150/NJ8ROW, RepOD, V1

DatasetScalability data of multiple-GPU UNRES and Amber and Martini for comparison with 1-8 A100 GPU cards.
Mar 5, 2024

Ocetkiewicz, Krzysztof M.; Czaplewski, Cezary; Krawczyk, Henryk; Lipska, Agnieszka G.; Liwo, Adam; Proficz, Jerzy; Sieradzan, Adam K.; Czarnul, Paweł, 2024, "Scalability data of multiple-GPU UNRES and Amber and Martini for comparison with 1-8 A100 GPU cards.", https://doi.org/10.18150/H2AUTC, RepOD, V1

DatasetInputs for UNRES/MREMD calculations, parameters of the cross-link potentials, and structures modeled with UNRES subject to cross-link restraints.
Mar 5, 2024

Leśniewski, Mateusz; Pyrka, Maciej; Czaplewski, Cezary; Truong Co, Nguyen; Jiang, Yida; Gong, Zhou; Tang, Chun; Liwo, Adam, 2024, "Inputs for UNRES/MREMD calculations, parameters of the cross-link potentials, and structures modeled with UNRES subject to cross-link restraints.", https://doi.org/10.18150/CYNEXB, RepOD, V1

DatasetDistributions of the cosines of the interdomain angle and P2 domain to VLP surface normal angles.
Mar 5, 2024

Lipska, Agnieszka; Sieradzan, Adam K.; Czaplewski, Cezary; Lipińska, Andrea D.; Ocetkiewicz, Krzysztof M.; Proficz, Jerzy; Czarnul, Paweł; Krawczyk, Henryk; Liwo, Adam, 2024, "Distributions of the cosines of the interdomain angle and P2 domain to VLP surface normal angles.", https://doi.org/10.18150/U8UDNT, RepOD, V1

DatasetParameters for distance restraints from NMR-data for UNRES package
May 26, 2023

Lubecka, Emilia; Liwo, Adam, 2023, "Parameters for distance restraints from NMR-data for UNRES package", https://doi.org/10.18150/NDMOYH, RepOD, V1

DatasetUNRES MREMD-generated all atom structures of aggregated biologically-active peptides
May 26, 2023

Biskupek, Iga; Czaplewski, Cezary; Sawicka, Justyna; Iłowska, Emilia; Dzierżyńska, Maria; Rodziewicz-Motowidło, Sylwia; Liwo, Adam, 2023, "UNRES MREMD-generated all atom structures of aggregated biologically-active peptides", https://doi.org/10.18150/34ELBK, RepOD, V1

DatasetData plot sets for comparison of parallel implementation of UNRES package
May 26, 2023

Sieradzan, Adam; Sans-Duñó, Jordi; Lubecka, Emilia; Czaplewski, Cezary; Lipska, Agnieszka; Leszczyński, Henryk; Ocetkiewicz, Krzysztof; Proficz, Jerzy; Czarnul, Paweł; Krawczyk, Henryk; Liwo, Adam, 2023, "Data plot sets for comparison of parallel implementation of UNRES package", https://doi.org/10.18150/UKE4VT, RepOD, V1

DatasetRaw data for histograms and heat maps for determining the origin of correlations between local conformational states of consecutive amino acid residues and their role in shaping protein structures and in allostery
May 26, 2023

Sikorska, Celina; Liwo, Adam, 2023, "Raw data for histograms and heat maps for determining the origin of correlations between local conformational states of consecutive amino acid residues and their role in shaping protein structures and in allostery", https://doi.org/10.18150/5L2EJP, RepOD, V1

DatasetParameter file for chemical cross-link restraints for UNRES package
May 26, 2023

Ślusarz, Rafał; Lubecka, Emilia; Czaplewski, Cezary; Liwo, Adam, 2023, "Parameter file for chemical cross-link restraints for UNRES package", https://doi.org/10.18150/Y0S2KA, RepOD, V1

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