University of Gdańsk

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License: CC BY - Creative Commons Attribution 4.0

31 to 40 of 46 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
DatasetStarting and final structures of selected variants of SARS-CoV2 spike protein from UNRES/MD simulations. Mar 6, 2024 Biskupek, Iga; Giełdoń, Artur, 2024, "Starting and final structures of selected variants of SARS-CoV2 spike protein from UNRES/MD simulations.", https://doi.org/10.18150/YYN6NK, 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
DatasetSerum levels of heat shock protein 90 (Hsp90) in patients with atopic dermatitis and healthy controls Sep 4, 2023 Tukaj, Stefan, 2023, "Serum levels of heat shock protein 90 (Hsp90) in patients with atopic dermatitis and healthy controls", https://doi.org/10.18150/XEGQLR, RepOD, V1
DatasetDFT calculation results on the diphenylsulphone derivatives (DMAC-DPS) TADF emitters Aug 8, 2023 Serdiuk, Illia, 2023, "DFT calculation results on the diphenylsulphone derivatives (DMAC-DPS) TADF emitters", https://doi.org/10.18150/LQLBVF, RepOD, V1
DatasetDFT calculation results on the thermally activated delayed fluorescence emitters Aug 8, 2023 Serdiuk, Illia, 2023, "DFT calculation results on the thermally activated delayed fluorescence emitters", https://doi.org/10.18150/CYSIWO, 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

Starting and final structures of selected variants of SARS-CoV2 spike protein from UNRES/MD simulations.

Mar 6, 2024

Biskupek, Iga; Giełdoń, Artur, 2024, "Starting and final structures of selected variants of SARS-CoV2 spike protein from UNRES/MD simulations.", https://doi.org/10.18150/YYN6NK, 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

Serum levels of heat shock protein 90 (Hsp90) in patients with atopic dermatitis and healthy controls

Sep 4, 2023

Tukaj, Stefan, 2023, "Serum levels of heat shock protein 90 (Hsp90) in patients with atopic dermatitis and healthy controls", https://doi.org/10.18150/XEGQLR, RepOD, V1

DFT calculation results on the diphenylsulphone derivatives (DMAC-DPS) TADF emitters

Aug 8, 2023

Serdiuk, Illia, 2023, "DFT calculation results on the diphenylsulphone derivatives (DMAC-DPS) TADF emitters", https://doi.org/10.18150/LQLBVF, RepOD, V1

DFT calculation results on the thermally activated delayed fluorescence emitters

Aug 8, 2023

Serdiuk, Illia, 2023, "DFT calculation results on the thermally activated delayed fluorescence emitters", https://doi.org/10.18150/CYSIWO, RepOD, V1

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