University of Gdańsk

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Author Name: Czaplewski, Cezary

1 to 9 of 9 Results

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
DatasetStructures from simulations of 4YY2, 6SD5 and 2BL2 systems. Mar 5, 2024 Liwo, Adam; Pyrka, Maciej; Czaplewski, Cezary; Peng, Xubiao; Niemi, Antti J., 2024, "Structures from simulations of 4YY2, 6SD5 and 2BL2 systems.", https://doi.org/10.18150/YU0RPU, 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
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
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

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

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

Timing 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

Scalability 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

Inputs 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

Structures from simulations of 4YY2, 6SD5 and 2BL2 systems.

Mar 5, 2024

Liwo, Adam; Pyrka, Maciej; Czaplewski, Cezary; Peng, Xubiao; Niemi, Antti J., 2024, "Structures from simulations of 4YY2, 6SD5 and 2BL2 systems.", https://doi.org/10.18150/YU0RPU, RepOD, V1

Distributions 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

UNRES 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

Data 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

Parameter 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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