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Author Name: Liwo, Adam

1 to 10 of 13 Results

DatasetRaw data and source data for figures in Multi-GPU UNRES for scalable coarse-grained simulations of very large protein systems investigation Feb 10, 2025 - DataverseUniversity of Gdańsk Ocetkiewicz, Krzysztof; Czaplewski, Cezary; Krawczyk, Henryk; Lipska, Agnieszka G.; Liwo, Adam; Proficz, Jerzy; Sieradzan, Adam K.; Czarnul, Paweł, 2025, "Raw data and source data for figures in Multi-GPU UNRES for scalable coarse-grained simulations of very large protein systems investigation", https://doi.org/10.18150/6NHILP, RepOD, V1
DatasetRaw data for time-averaged restraints implementation in UNRES polypeptide chain models Feb 10, 2025 - DataverseUniversity of Gdańsk Co, Nguyen Truong; Czaplewski, Cezary; Lubecka, Emilia A.; Liwo, Adam, 2025, "Raw data for time-averaged restraints implementation in UNRES polypeptide chain models", https://doi.org/10.18150/KZX9Z6, RepOD, V1
DatasetRaw data for a coarse-grained simulation of the association of selected dipeptides in UNRES Jan 16, 2025 - DataverseUniversity of Gdańsk Leśniewski, Mateusz; Iłowska, Emilia; Sawicka, Justyna; Li, Zihan; Tang, Chun; Liwo, Adam, 2025, "Raw data for a coarse-grained simulation of the association of selected dipeptides in UNRES", https://doi.org/10.18150/AHJNWH, RepOD, V1
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 - DataverseUniversity of Gdańsk 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 - DataverseUniversity of Gdańsk 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 - DataverseUniversity of Gdańsk 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 - DataverseUniversity of Gdańsk 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 - DataverseUniversity of Gdańsk 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 - DataverseUniversity of Gdańsk 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 - DataverseUniversity of Gdańsk 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

Raw data and source data for figures in Multi-GPU UNRES for scalable coarse-grained simulations of very large protein systems investigation

Feb 10, 2025 - University of Gdańsk

Ocetkiewicz, Krzysztof; Czaplewski, Cezary; Krawczyk, Henryk; Lipska, Agnieszka G.; Liwo, Adam; Proficz, Jerzy; Sieradzan, Adam K.; Czarnul, Paweł, 2025, "Raw data and source data for figures in Multi-GPU UNRES for scalable coarse-grained simulations of very large protein systems investigation", https://doi.org/10.18150/6NHILP, RepOD, V1

Raw data for time-averaged restraints implementation in UNRES polypeptide chain models

Feb 10, 2025 - University of Gdańsk

Co, Nguyen Truong; Czaplewski, Cezary; Lubecka, Emilia A.; Liwo, Adam, 2025, "Raw data for time-averaged restraints implementation in UNRES polypeptide chain models", https://doi.org/10.18150/KZX9Z6, RepOD, V1

Raw data for a coarse-grained simulation of the association of selected dipeptides in UNRES

Jan 16, 2025 - University of Gdańsk

Leśniewski, Mateusz; Iłowska, Emilia; Sawicka, Justyna; Li, Zihan; Tang, Chun; Liwo, Adam, 2025, "Raw data for a coarse-grained simulation of the association of selected dipeptides in UNRES", https://doi.org/10.18150/AHJNWH, 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 - University of Gdańsk

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 - University of Gdańsk

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 - University of Gdańsk

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 - University of Gdańsk

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

Distributions of the cosines of the interdomain angle and P2 domain to VLP surface normal angles.

Mar 5, 2024 - University of Gdańsk

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

Parameters for distance restraints from NMR-data for UNRES package

May 26, 2023 - University of Gdańsk

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

UNRES MREMD-generated all atom structures of aggregated biologically-active peptides

May 26, 2023 - University of Gdańsk

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

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