#computational-biology — Public Fediverse posts
Live and recent posts from across the Fediverse tagged #computational-biology, aggregated by home.social.
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🦠 Can we stop mistaking bacterial weapons for bacteriophages?
🔗 TattleTail: A Rule-Based Tool for Identifying Canonical Pyocin-Encoding Gene Clusters in Pseudomonas aeruginosa. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0230
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#Microbiology #AntimicrobialResistance #Genomics #Pseudomonas #Pyocins #Bacteriophages #Bacteriocins #ComputationalBiology #AMR #Bioinformatics
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🦠 Can we stop mistaking bacterial weapons for bacteriophages?
🔗 TattleTail: A Rule-Based Tool for Identifying Canonical Pyocin-Encoding Gene Clusters in Pseudomonas aeruginosa. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0230
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#Microbiology #AntimicrobialResistance #Genomics #Pseudomonas #Pyocins #Bacteriophages #Bacteriocins #ComputationalBiology #AMR #Bioinformatics
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🦠 Can we stop mistaking bacterial weapons for bacteriophages?
🔗 TattleTail: A Rule-Based Tool for Identifying Canonical Pyocin-Encoding Gene Clusters in Pseudomonas aeruginosa. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0230
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#Microbiology #AntimicrobialResistance #Genomics #Pseudomonas #Pyocins #Bacteriophages #Bacteriocins #ComputationalBiology #AMR #Bioinformatics
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🦠 Can we stop mistaking bacterial weapons for bacteriophages?
🔗 TattleTail: A Rule-Based Tool for Identifying Canonical Pyocin-Encoding Gene Clusters in Pseudomonas aeruginosa. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0230
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#Microbiology #AntimicrobialResistance #Genomics #Pseudomonas #Pyocins #Bacteriophages #Bacteriocins #ComputationalBiology #AMR #Bioinformatics
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A closed-loop artificial intelligence laboratory system capable of autonomously generating scientific hypotheses, designing and executing experiments, and analyzing the resulting biological data.
#SystemsBiology #ArtificialIntelligence #ComputationalBiology #Biotechnology #sflorg
https://www.sflorg.com/2026/09/bio09302601.html -
A closed-loop artificial intelligence laboratory system capable of autonomously generating scientific hypotheses, designing and executing experiments, and analyzing the resulting biological data.
#SystemsBiology #ArtificialIntelligence #ComputationalBiology #Biotechnology #sflorg
https://www.sflorg.com/2026/09/bio09302601.html -
A closed-loop artificial intelligence laboratory system capable of autonomously generating scientific hypotheses, designing and executing experiments, and analyzing the resulting biological data.
#SystemsBiology #ArtificialIntelligence #ComputationalBiology #Biotechnology #sflorg
https://www.sflorg.com/2026/09/bio09302601.html -
A closed-loop artificial intelligence laboratory system capable of autonomously generating scientific hypotheses, designing and executing experiments, and analyzing the resulting biological data.
#SystemsBiology #ArtificialIntelligence #ComputationalBiology #Biotechnology #sflorg
https://www.sflorg.com/2026/09/bio09302601.html -
Postdoctoral positions in Quantitative Biology
Stony Brook UniversityCome join us as a #ComputationalBiology postdoc decoding #GeneExpression noise with maths & ML at @stonybrooku!
See the full job description on jobRxiv: https://jobrxiv.org/job/stony-brook-university-27778-postdoctoral-positions-in-quantitative-biology/
#appliedmathematics #biomathematics #MonteCarlosimulat...
https://jobrxiv.org/job/stony-brook-university-27778-postdoctoral-positions-in-quantitative-biology/?fsp_sid=15750 -
Postdoctoral positions in Quantitative Biology
Stony Brook UniversityCome join us as a #ComputationalBiology postdoc decoding #GeneExpression noise with maths & ML at @stonybrooku!
See the full job description on jobRxiv: https://jobrxiv.org/job/stony-brook-university-27778-postdoctoral-positions-in-quantitative-biology/
#appliedmathematics #biomathematics #MonteCarlosimulat...
https://jobrxiv.org/job/stony-brook-university-27778-postdoctoral-positions-in-quantitative-biology/?fsp_sid=15750 -
Postdoctoral positions in Quantitative Biology
Stony Brook UniversityCome join us as a #ComputationalBiology postdoc decoding #GeneExpression noise with maths & ML at @stonybrooku!
See the full job description on jobRxiv: https://jobrxiv.org/job/stony-brook-university-27778-postdoctoral-positions-in-quantitative-biology/
#appliedmathematics #biomathematics #MonteCarlosimulat...
https://jobrxiv.org/job/stony-brook-university-27778-postdoctoral-positions-in-quantitative-biology/?fsp_sid=15750 -
Postdoctoral positions in Quantitative Biology
Stony Brook UniversityCome join us as a #ComputationalBiology postdoc decoding #GeneExpression noise with maths & ML at @stonybrooku!
See the full job description on jobRxiv: https://jobrxiv.org/job/stony-brook-university-27778-postdoctoral-positions-in-quantitative-biology/
#appliedmathematics #biomathematics #MonteCarlosimulat...
https://jobrxiv.org/job/stony-brook-university-27778-postdoctoral-positions-in-quantitative-biology/?fsp_sid=15750 -
🤖 Are protein language models overhyped without evolutionary context?
🔗 Evolutionary Constraints Improve Protein Large Language Model Predictions for Protein Stability, Binding Regions, and Epistasis. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0226
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#ProteinAI #ProteinScience #ProteinLanguageModels #Bioinformatics #ComputationalBiology #ArtificialIntelligence #EvolutionaryBiology
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🤖 Are protein language models overhyped without evolutionary context?
🔗 Evolutionary Constraints Improve Protein Large Language Model Predictions for Protein Stability, Binding Regions, and Epistasis. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0226
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#ProteinAI #ProteinScience #ProteinLanguageModels #Bioinformatics #ComputationalBiology #ArtificialIntelligence #EvolutionaryBiology
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🤖 Are protein language models overhyped without evolutionary context?
🔗 Evolutionary Constraints Improve Protein Large Language Model Predictions for Protein Stability, Binding Regions, and Epistasis. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0226
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#ProteinAI #ProteinScience #ProteinLanguageModels #Bioinformatics #ComputationalBiology #ArtificialIntelligence #EvolutionaryBiology
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🤖 Are protein language models overhyped without evolutionary context?
🔗 Evolutionary Constraints Improve Protein Large Language Model Predictions for Protein Stability, Binding Regions, and Epistasis. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0226
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#ProteinAI #ProteinScience #ProteinLanguageModels #Bioinformatics #ComputationalBiology #ArtificialIntelligence #EvolutionaryBiology
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A mechanism where populations of neurons compensate for individual unreliability by collectively representing the same information, challenging previous theories that shared noise limits information capacity.
#Neuroscience #ComputationalBiology #InformationTheory #sflorg
https://www.sflorg.com/2026/09/ns09282601.html -
A mechanism where populations of neurons compensate for individual unreliability by collectively representing the same information, challenging previous theories that shared noise limits information capacity.
#Neuroscience #ComputationalBiology #InformationTheory #sflorg
https://www.sflorg.com/2026/09/ns09282601.html -
A mechanism where populations of neurons compensate for individual unreliability by collectively representing the same information, challenging previous theories that shared noise limits information capacity.
#Neuroscience #ComputationalBiology #InformationTheory #sflorg
https://www.sflorg.com/2026/09/ns09282601.html -
A mechanism where populations of neurons compensate for individual unreliability by collectively representing the same information, challenging previous theories that shared noise limits information capacity.
#Neuroscience #ComputationalBiology #InformationTheory #sflorg
https://www.sflorg.com/2026/09/ns09282601.html -
🧬 Are we still designing siRNAs the old-fashioned way while AI already sees what we’re missing?
🔗 Leveraging Foundation Models for the Characterization of Small-RNA Properties. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0224
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#RNA #siRNA #RNAtherapeutics #Bioinformatics #ComputationalBiology #DrugDiscovery #MachineLearning #PrecisionMedicine #Genomics #ArtificialIntelligence #FoundationModels
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🧬 Are we still designing siRNAs the old-fashioned way while AI already sees what we’re missing?
🔗 Leveraging Foundation Models for the Characterization of Small-RNA Properties. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0224
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#RNA #siRNA #RNAtherapeutics #Bioinformatics #ComputationalBiology #DrugDiscovery #MachineLearning #PrecisionMedicine #Genomics #ArtificialIntelligence #FoundationModels
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🤖 What if protein classification errors begin before the AI even starts learning?
🔗 Vertex Assignment for Frequency Chaos Game Representation of Proteins Affects Classification Performance. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0225
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#Bioinformatics #MachineLearning #DeepLearning #Proteomics #ComputationalBiology #ProteinScience #ArtificialIntelligence
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🤖 What if protein classification errors begin before the AI even starts learning?
🔗 Vertex Assignment for Frequency Chaos Game Representation of Proteins Affects Classification Performance. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0225
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#Bioinformatics #MachineLearning #DeepLearning #Proteomics #ComputationalBiology #ProteinScience #ArtificialIntelligence
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Researchers have mapped the molecular activity underlying hypertrophic cardiomyopathy (HCM), a disease causing thickening and stiffening of the heart muscle.
#Cardiology #Genetics #MolecularBiology #ComputationalBiology #sflorg
https://www.sflorg.com/2026/09/med09182601.html -
Researchers have mapped the molecular activity underlying hypertrophic cardiomyopathy (HCM), a disease causing thickening and stiffening of the heart muscle.
#Cardiology #Genetics #MolecularBiology #ComputationalBiology #sflorg
https://www.sflorg.com/2026/09/med09182601.html -
Researchers have mapped the molecular activity underlying hypertrophic cardiomyopathy (HCM), a disease causing thickening and stiffening of the heart muscle.
#Cardiology #Genetics #MolecularBiology #ComputationalBiology #sflorg
https://www.sflorg.com/2026/09/med09182601.html -
Researchers have mapped the molecular activity underlying hypertrophic cardiomyopathy (HCM), a disease causing thickening and stiffening of the heart muscle.
#Cardiology #Genetics #MolecularBiology #ComputationalBiology #sflorg
https://www.sflorg.com/2026/09/med09182601.html -
Delphy is a web-based software application designed to rapidly assemble phylogenetic trees, mapping the evolution and spread of viral variants from genomic sequence data in near-real time.
#ComputationalBiology #Epidemiology #Genomics #Virology #sflorg
https://www.sflorg.com/2026/09/cobi09162601.html -
Delphy is a web-based software application designed to rapidly assemble phylogenetic trees, mapping the evolution and spread of viral variants from genomic sequence data in near-real time.
#ComputationalBiology #Epidemiology #Genomics #Virology #sflorg
https://www.sflorg.com/2026/09/cobi09162601.html -
Delphy is a web-based software application designed to rapidly assemble phylogenetic trees, mapping the evolution and spread of viral variants from genomic sequence data in near-real time.
#ComputationalBiology #Epidemiology #Genomics #Virology #sflorg
https://www.sflorg.com/2026/09/cobi09162601.html -
Delphy is a web-based software application designed to rapidly assemble phylogenetic trees, mapping the evolution and spread of viral variants from genomic sequence data in near-real time.
#ComputationalBiology #Epidemiology #Genomics #Virology #sflorg
https://www.sflorg.com/2026/09/cobi09162601.html -
If you are interested in how AI can support the development of scientific software, I invite you to attend my workshop at the 71st Annual Meeting of the Biophysical Society in Philadelphia.
On February 23, 2027, at 7:30 PM, I will present “Developing Scientific Software with AI: Opportunities, Practices, and Pitfalls for Biophysicists.”
I am grateful for the invitation and look forward to the discussion.
See you at #BPS2027 #Biophysics #AI #ComputationalBiology
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If you are interested in how AI can support the development of scientific software, I invite you to attend my workshop at the 71st Annual Meeting of the Biophysical Society in Philadelphia.
On February 23, 2027, at 7:30 PM, I will present “Developing Scientific Software with AI: Opportunities, Practices, and Pitfalls for Biophysicists.”
I am grateful for the invitation and look forward to the discussion.
See you at #BPS2027 #Biophysics #AI #ComputationalBiology
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If you are interested in how AI can support the development of scientific software, I invite you to attend my workshop at the 71st Annual Meeting of the Biophysical Society in Philadelphia.
On February 23, 2027, at 7:30 PM, I will present “Developing Scientific Software with AI: Opportunities, Practices, and Pitfalls for Biophysicists.”
I am grateful for the invitation and look forward to the discussion.
See you at #BPS2027 #Biophysics #AI #ComputationalBiology
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If you are interested in how AI can support the development of scientific software, I invite you to attend my workshop at the 71st Annual Meeting of the Biophysical Society in Philadelphia.
On February 23, 2027, at 7:30 PM, I will present “Developing Scientific Software with AI: Opportunities, Practices, and Pitfalls for Biophysicists.”
I am grateful for the invitation and look forward to the discussion.
See you at #BPS2027 #Biophysics #AI #ComputationalBiology
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Postdoctoral Scholar
University of WashingtonSee the full job description on jobRxiv: https://jobrxiv.org/job/university-of-washington-27778-postdoctoral-scholar-2/
#appliedmath #bayesian #computationalbiology #hematology #Laboratorymedicine #ScienceJobs #hiring #research
https://jobrxiv.org/job/university-of-washington-27778-postdoctoral-scholar-2/?fsp_sid=15291 -
Postdoctoral Scholar
University of WashingtonSee the full job description on jobRxiv: https://jobrxiv.org/job/university-of-washington-27778-postdoctoral-scholar-2/
#appliedmath #bayesian #computationalbiology #hematology #Laboratorymedicine #ScienceJobs #hiring #research
https://jobrxiv.org/job/university-of-washington-27778-postdoctoral-scholar-2/?fsp_sid=15291 -
Postdoctoral Scholar
University of WashingtonSee the full job description on jobRxiv: https://jobrxiv.org/job/university-of-washington-27778-postdoctoral-scholar-2/
#appliedmath #bayesian #computationalbiology #hematology #Laboratorymedicine #ScienceJobs #hiring #research
https://jobrxiv.org/job/university-of-washington-27778-postdoctoral-scholar-2/?fsp_sid=15291 -
Postdoctoral Scholar
University of WashingtonSee the full job description on jobRxiv: https://jobrxiv.org/job/university-of-washington-27778-postdoctoral-scholar-2/
#appliedmath #bayesian #computationalbiology #hematology #Laboratorymedicine #ScienceJobs #hiring #research
https://jobrxiv.org/job/university-of-washington-27778-postdoctoral-scholar-2/?fsp_sid=15291 -
RE: https://mastodon.social/@stamatak/117257754319931401
Great things are happening in the development of a core #bioinformatics and #computationalbiology tool!
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RE: https://mastodon.social/@stamatak/117257754319931401
Great things are happening in the development of a core #bioinformatics and #computationalbiology tool!
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Researchers have identified specific structural features in the spleen, visible on MRI scans, that are associated with an increased risk of coronary artery disease (CAD).
#Genetics #ComputationalBiology #ArtificialIntelligence (Machine Learning) #Radiology #sflorg
https://www.sflorg.com/2026/09/med09122601.html -
Researchers have identified specific structural features in the spleen, visible on MRI scans, that are associated with an increased risk of coronary artery disease (CAD).
#Genetics #ComputationalBiology #ArtificialIntelligence (Machine Learning) #Radiology #sflorg
https://www.sflorg.com/2026/09/med09122601.html -
Researchers have identified specific structural features in the spleen, visible on MRI scans, that are associated with an increased risk of coronary artery disease (CAD).
#Genetics #ComputationalBiology #ArtificialIntelligence (Machine Learning) #Radiology #sflorg
https://www.sflorg.com/2026/09/med09122601.html -
Researchers have identified specific structural features in the spleen, visible on MRI scans, that are associated with an increased risk of coronary artery disease (CAD).
#Genetics #ComputationalBiology #ArtificialIntelligence (Machine Learning) #Radiology #sflorg
https://www.sflorg.com/2026/09/med09122601.html -
rarelens: building a rare-disease variant triage platform, and the four things I got wrong
An end-to-end rare-disease variant triage platform: a Nextflow pipeline, three execution backends behind one API call, Terraform for two cloud tracks, and a phenotype-driven ranking measured against 10,178 published cases. Including the model metric that collapsed to exactly random once I removed the feature doing all the work. -
rarelens: building a rare-disease variant triage platform, and the four things I got wrong
An end-to-end rare-disease variant triage platform: a Nextflow pipeline, three execution backends behind one API call, Terraform for two cloud tracks, and a phenotype-driven ranking measured against 10,178 published cases. Including the model metric that collapsed to exactly random once I removed the feature doing all the work. -
rarelens: building a rare-disease variant triage platform, and the four things I got wrong
An end-to-end rare-disease variant triage platform: a Nextflow pipeline, three execution backends behind one API call, Terraform for two cloud tracks, and a phenotype-driven ranking measured against 10,178 published cases. Including the model metric that collapsed to exactly random once I removed the feature doing all the work. -
rarelens: building a rare-disease variant triage platform, and the four things I got wrong
An end-to-end rare-disease variant triage platform: a Nextflow pipeline, three execution backends behind one API call, Terraform for two cloud tracks, and a phenotype-driven ranking measured against 10,178 published cases. Including the model metric that collapsed to exactly random once I removed the feature doing all the work. -
Computational Biologist - Fully Remote
micro1Computational Biologists (MSc or PhD) needed for fully remote contract work (up to $120/hour!). Ideally looking for experience in medicinal chemistry
See the full job description on jobRxiv: https://jobrxiv.org/job/micro1-27778-computational-biologist-fully-remote/
#bioinformatics #cheminformatics #computationalbiology #drugdiscovery #medicinalchemistry #S...
https://jobrxiv.org/job/micro1-27778-computational-biologist-fully-remote/?fsp_sid=15130 -
Computational Biologist - Fully Remote
micro1Computational Biologists (MSc or PhD) needed for fully remote contract work (up to $120/hour!). Ideally looking for experience in medicinal chemistry
See the full job description on jobRxiv: https://jobrxiv.org/job/micro1-27778-computational-biologist-fully-remote/
#bioinformatics #cheminformatics #computationalbiology #drugdiscovery #medicinalchemistry #S...
https://jobrxiv.org/job/micro1-27778-computational-biologist-fully-remote/?fsp_sid=15130 -
Computational Biologist - Fully Remote
micro1Computational Biologists (MSc or PhD) needed for fully remote contract work (up to $120/hour!). Ideally looking for experience in medicinal chemistry
See the full job description on jobRxiv: https://jobrxiv.org/job/micro1-27778-computational-biologist-fully-remote/
#bioinformatics #cheminformatics #computationalbiology #drugdiscovery #medicinalchemistry #S...
https://jobrxiv.org/job/micro1-27778-computational-biologist-fully-remote/?fsp_sid=15130 -
Computational Biologist - Fully Remote
micro1Computational Biologists (MSc or PhD) needed for fully remote contract work (up to $120/hour!). Ideally looking for experience in medicinal chemistry
See the full job description on jobRxiv: https://jobrxiv.org/job/micro1-27778-computational-biologist-fully-remote/
#bioinformatics #cheminformatics #computationalbiology #drugdiscovery #medicinalchemistry #S...
https://jobrxiv.org/job/micro1-27778-computational-biologist-fully-remote/?fsp_sid=15130 -
🔬 What if a tumor sample could serve as its own reference?
🔗 Reference-Free Microsatellite Instability Detection from Tumor Sequencing Using Intrasample Variability Modeling. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0219
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#MicrosatelliteInstability #MSI #CancerGenomics #NextGenerationSequencing #ComputationalBiology #Genomics #PersonalizedMedicine #Oncology #Biomarkers #PrecisionMedicine
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🔬 What if a tumor sample could serve as its own reference?
🔗 Reference-Free Microsatellite Instability Detection from Tumor Sequencing Using Intrasample Variability Modeling. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0219
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#MicrosatelliteInstability #MSI #CancerGenomics #NextGenerationSequencing #ComputationalBiology #Genomics #PersonalizedMedicine #Oncology #Biomarkers #PrecisionMedicine
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🔬 What if a tumor sample could serve as its own reference?
🔗 Reference-Free Microsatellite Instability Detection from Tumor Sequencing Using Intrasample Variability Modeling. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0219
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#MicrosatelliteInstability #MSI #CancerGenomics #NextGenerationSequencing #ComputationalBiology #Genomics #PersonalizedMedicine #Oncology #Biomarkers #PrecisionMedicine
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🔬 What if a tumor sample could serve as its own reference?
🔗 Reference-Free Microsatellite Instability Detection from Tumor Sequencing Using Intrasample Variability Modeling. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0219
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#MicrosatelliteInstability #MSI #CancerGenomics #NextGenerationSequencing #ComputationalBiology #Genomics #PersonalizedMedicine #Oncology #Biomarkers #PrecisionMedicine
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⚛️ Would today’s antibiotics still work if bacterial biology were flipped at the molecular level?
🔗 Molecular Dynamics Simulations Demonstrate Reduced Antibiotic Affinity to Mirror Bacterial Targets. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0198
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#MolecularDynamics #Antibiotics #Biosecurity #ComputationalBiology #SyntheticBiology #DrugDiscovery #AntimicrobialResearch #ComputationalChemistry
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⚛️ Would today’s antibiotics still work if bacterial biology were flipped at the molecular level?
🔗 Molecular Dynamics Simulations Demonstrate Reduced Antibiotic Affinity to Mirror Bacterial Targets. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0198
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#MolecularDynamics #Antibiotics #Biosecurity #ComputationalBiology #SyntheticBiology #DrugDiscovery #AntimicrobialResearch #ComputationalChemistry