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Author Name: Liwo, Adam

1 to 10 of 11 Results

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

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

Data plot sets for comparison of parallel implementation of UNRES package

May 26, 2023 - University of Gdańsk

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

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

May 26, 2023 - University of Gdańsk

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

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