A Python Package for the Localization of Protein Modifications in Mass Spectrometry Data by Anthony S. Barente (14035175)

“…Determining the correct localization of post-translational modifications (PTMs) on peptides aids in interpreting their effect on protein function. While most algorithms for this task are available as standalone applications or incorporated into software suites, improving their versatility through access from popular scripting languages facilitates experimentation and incorporation into novel workflows. …”

BOFdat: Generating biomass objective functions for genome-scale metabolic models from experimental data by Jean-Christophe Lachance (6619307)

“…<div><p>Genome-scale metabolic models (GEMs) are mathematically structured knowledge bases of metabolism that provide phenotypic predictions from genomic information. GEM-guided predictions of growth phenotypes rely on the accurate definition of a biomass objective function (BOF) that is designed to include key cellular biomass components such as the major macromolecules (DNA, RNA, proteins), lipids, coenzymes, inorganic ions and species-specific components. …”

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

“…The method has been shown to be useful in reranking predicted binding poses from docking. Here, we present OpenBPMD, an open-source Python reimplementation and reinterpretation of BPMD. …”

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

“…The method has been shown to be useful in reranking predicted binding poses from docking. Here, we present OpenBPMD, an open-source Python reimplementation and reinterpretation of BPMD. …”

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

“…The method has been shown to be useful in reranking predicted binding poses from docking. Here, we present OpenBPMD, an open-source Python reimplementation and reinterpretation of BPMD. …”

Discovery of Protein Modifications Using Differential Tandem Mass Spectrometry Proteomics by Paolo Cifani (1575613)

“…Termed SAMPEI for spectral alignment-based modified peptide identification, this open-source algorithm is designed for the discovery of functional protein and peptide signaling modifications, without prior knowledge of their identities. …”

Discovery of Protein Modifications Using Differential Tandem Mass Spectrometry Proteomics by Paolo Cifani (1575613)

“…Termed SAMPEI for spectral alignment-based modified peptide identification, this open-source algorithm is designed for the discovery of functional protein and peptide signaling modifications, without prior knowledge of their identities. …”

Modeling with uniform <i>σ</i> values. by Giacomo Janson (8138517)

PyPEFAn Integrated Framework for Data-Driven Protein Engineering by Niklas E. Siedhoff (11133851)

“…Here, we present a general-purpose framework (PyPEF: pythonic protein engineering framework) for performing data-driven protein engineering using machine learning methods combined with techniques from signal processing and statistical physics. …”

datasheet1_ThermoScan: Semi-automatic Identification of Protein Stability Data From PubMed.xlsx by Paola Turina (10431428)

“…The collection of such data has been essential for the development and assessment of tools predicting the impact of protein variants at functional and structural levels. …”

presentation1_ThermoScan: Semi-automatic Identification of Protein Stability Data From PubMed.pdf by Paola Turina (10431428)

“…The collection of such data has been essential for the development and assessment of tools predicting the impact of protein variants at functional and structural levels. …”

VinaLigGen: a method to generate LigPlots and retrieval of hydrogen and hydrophobic interactions from protein-ligand complexes by Raghvendra Agrawal (17135479)

Code by Baoqiang Chen (21099509)

“…Data on gene type and protein location were obtained from the Metascape analysis.…”

Core data by Baoqiang Chen (21099509)

“…Data on gene type and protein location were obtained from the Metascape analysis.…”

Known compounds and new lessons: structural and electronic basis of flavonoid-based bioactivities by Rohan J. Meshram (6563189)

“…Abbreviations2′HFN-2′</p><p>hydroxy flavonone</p>2D<p>2 dimension</p>3D<p>3 dimension</p>3H7MF<p>3-hydroxy-7-methoxy flavone</p>4′HFN-4′<p>hydroxy flavonone</p>4′MF- 4′<p>methoxy flavone</p>7HFN<p>7-hydroxy flavonone</p>CHARMM<p>Chemistry at Harvard Macromolecular Mechanics</p>COX<p>cyclooxygenase</p>COX-1<p>cyclooxygenase-1</p>COX-2<p>cyclooxygenase-2</p>DM<p>dipole moment</p>DPPH- 2, 2<p>diphenyl-1-picryl hydrazine</p>EA<p>electron affinities</p>EGFR<p>epidermal growth factor receptor</p>E-HOMO<p>Highest occupied molecular orbital energy</p>E-LUMO<p>Lowest unoccupied molecular orbital energy</p>EPA<p>eicosapentaenoic acid</p>FROG2<p>FRee Online druG conformation generation</p>GA<p>Genetic Algorithm</p>GROMACS<p>GROningen MAchine for Chemical Simulations</p>HOMO<p>Highest occupied molecular orbital</p>IP<p>Ionization potential</p>LOMO<p>Lowest unoccupied molecular orbital</p>MD<p>Molecular dynamics</p>MO<p>Molecular orbital</p>NAMD<p>Nanoscale Molecular Dynamics</p>NSAIDs<p>Non-Steroidal Anti Inflammatory Drugs</p>Ns<p>nanoseconds</p>NVE<p>Ensemble-constant-energy, constant-volume, Constant particle ensemble</p>PDB-ID<p>Protein Data Bank Identifier</p>PME<p>Particle Mesh Ewald</p>PyRX<p>Python Prescription</p>RMSD<p>Root-Mean-Square Deviation</p>RMSF<p>Root-Mean-Square Fluctuation</p>RLS<p>reactive lipid species</p>ROS<p>Reactive Oxygen Species</p>SASA<p>solvent accessible surface area</p>SMILES<p>simplified molecular-input line-entry system</p>SOR<p>superoxide anion radical</p>UFF<p>Universal force field</p>VEGF<p>vascular endothelial growth factor</p>VEGFR<p>vascular endothelial growth factor receptor</p>VMD<p>Visual molecular dynamics</p><p></p> <p>hydroxy flavonone</p> <p>2 dimension</p> <p>3 dimension</p> <p>3-hydroxy-7-methoxy flavone</p> <p>hydroxy flavonone</p> <p>methoxy flavone</p> <p>7-hydroxy flavonone</p> <p>Chemistry at Harvard Macromolecular Mechanics</p> <p>cyclooxygenase</p> <p>cyclooxygenase-1</p> <p>cyclooxygenase-2</p> <p>dipole moment</p> <p>diphenyl-1-picryl hydrazine</p> <p>electron affinities</p> <p>epidermal growth factor receptor</p> <p>Highest occupied molecular orbital energy</p> <p>Lowest unoccupied molecular orbital energy</p> <p>eicosapentaenoic acid</p> <p>FRee Online druG conformation generation</p> <p>Genetic Algorithm</p> <p>GROningen MAchine for Chemical Simulations</p> <p>Highest occupied molecular orbital</p> <p>Ionization potential</p> <p>Lowest unoccupied molecular orbital</p> <p>Molecular dynamics</p> <p>Molecular orbital</p> <p>Nanoscale Molecular Dynamics</p> <p>Non-Steroidal Anti Inflammatory Drugs</p> <p>nanoseconds</p> <p>Ensemble-constant-energy, constant-volume, Constant particle ensemble</p> <p>Protein Data Bank Identifier</p> <p>Particle Mesh Ewald</p> <p>Python Prescription</p> <p>Root-Mean-Square Deviation</p> <p>Root-Mean-Square Fluctuation</p> <p>reactive lipid species</p> <p>Reactive Oxygen Species</p> <p>solvent accessible surface area</p> <p>simplified molecular-input line-entry system</p> <p>superoxide anion radical</p> <p>Universal force field</p> <p>vascular endothelial growth factor</p> <p>vascular endothelial growth factor receptor</p> <p>Visual molecular dynamics</p> <p>Communicated by Ramaswamy H. …”

Expression vs genomics for predicting dependencies by Broad DepMap (5514062)

“…</p><p dir="ltr"><br></p><p dir="ltr">PerturbationInfo.csv: Additional drug annotations for the PRISM and GDSC17 datasets</p><p dir="ltr"><br></p><p dir="ltr">ApproximateCFE.hdf5: A set of Cancer Functional Event cell features based on CCLE data, adapted from Iorio et al. 2016 (10.1016/j.cell.2016.06.017)</p><p dir="ltr"><br></p><p dir="ltr">DepMapSampleInfo.csv: sample info from DepMap_public_19Q4 data, reproduced here as a convenience.…”