Assessment of CCD2PI on an independent dataset, and comparison with a sequence-based deep learning method. حسب Chloé Dequeker (4966165)

الموضوعات:

Comparison of cognate partners and competitors interfaces. حسب Chloé Dequeker (4966165)

الموضوعات:

Predictive performance on the PPDBv2. حسب Chloé Dequeker (4966165)

الموضوعات:

Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein–Ligand Binding Poses حسب Dominykas Lukauskis (14143149)

"…OpenBPMD is powered by the OpenMM simulation engine and uses a revised scoring function. The algorithm was validated by testing it on a wide range of targets and showing that it matches or exceeds the performance of the original BPMD. …"

Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein–Ligand Binding Poses حسب Dominykas Lukauskis (14143149)

"…OpenBPMD is powered by the OpenMM simulation engine and uses a revised scoring function. The algorithm was validated by testing it on a wide range of targets and showing that it matches or exceeds the performance of the original BPMD. …"

Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein–Ligand Binding Poses حسب Dominykas Lukauskis (14143149)

"…OpenBPMD is powered by the OpenMM simulation engine and uses a revised scoring function. The algorithm was validated by testing it on a wide range of targets and showing that it matches or exceeds the performance of the original BPMD. …"

Scatter plots of PATH⁺ and our implementation of TNet-BP’s predictions on a held-out, test subset of PDBBind v2020 refined set for one run (90:10 train:test split ratio,... حسب Yuxi Long (11024307)

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The 10 features captured by persistence fingerprint. حسب Yuxi Long (11024307)

الموضوعات:

PATH⁺ correctly predicted a weaker binding affinity for HIV-1 protease with the drug-resistant G48V mutation (right, experimental kcal/mol, PDB ID: 3cyw [81]) bound to d... حسب Yuxi Long (11024307)

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PATH⁺ explains tighter binding of carbonic anhydrase II by brinzolamide. حسب Yuxi Long (11024307)

الموضوعات:

Construction of internuclear persistence contours (IPCs). حسب Yuxi Long (11024307)

الموضوعات:

^aTwo HIV-1 protease mutants bound to inhibitor darunavir (G48V: PDB ID 3cyw [81] & L90M: PDB ID 2f81 [82]). حسب Yuxi Long (11024307)

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Convergence curves of the voltage profile improvement by using (a) the HFPSO algorithm and (b) the PSO algorithm. حسب Abdullah Khan (377292)

Convergence curves of voltage stability enhancement based on (a) the HFPSO algorithm and (b) the PSO algorithm. حسب Abdullah Khan (377292)

SP results of algorithms in the CEC 2009 test functions. حسب Vahid Goodarzimehr (21343124)

MS results of algorithms in the CEC 2009 test functions. حسب Vahid Goodarzimehr (21343124)

Examples of complexes with proteins having low annotation scores. حسب Meghana Venkata Palukuri (11890672)

الموضوعات:

Schematics for gmxapi operations. حسب M. Eric Irrgang (4487278)

Performance comparison of PortalCG with the state-of-the-art methods DISAE and PLD+SIGN as baselines, using an OOD test with proteins in the test dataset coming from different Pfam... حسب Tian Cai (4227052)

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Python scripts used to model CPU errors by Poisson distribution density mass function and to draw graph of Poisson events (needs Matplot, SciPy, PysimpleGUI and NumPy) حسب Santhosh Kumar Rajamani (13023678)