Presented to you through Paradigm Publishing Services
University of California Press
Chapter
Licensed
Unlicensed
Requires Authentication
Case Study 24: Problem-Specific Analysis of Molecular Dynamics Trajectories for Biomolecules
You are currently not able to access this content.
You are currently not able to access this content.
Chapters in this book
- Frontmatter i
- Contents v
- List of Contributors xi
- Preface: Nullius in Verba xvii
- Introduction xxi
-
PART I: PRACTICING REPRODUCIBILITY
- Assessing Reproducibility 1
- The Basic Reproducible Workflow Template 19
- Case Studies in Reproducible Research 31
- Lessons Learned 41
- Building toward a Future Where Reproducible, Open Science Is the Norm 61
- Glossary 71
-
PART II: HIGH-LEVEL CASE STUDIES
- Case Study 1: Processing of Airborne Laser Altimetry Data Using Cloud-Based Python and Relational Database Tools 95
- Case Study 2: The Trade-Off between Reproducibility and Privacy in the Use of Social Media Data to Study Political Behavior 103
- Case Study 3: A Reproducible R Notebook Using Docker 109
- Case Study 4: Estimating the Effect of Soldier Deaths on the Military Labor Supply 119
- Case Study 5: Turning Simulations of Quantum Many- Body Systems into a Provenance-Rich Publication 125
- Case Study 6: Validating Statistical Methods to Detect Data Fabrication 131
- Case Study 7: Feature Extraction and Data Wrangling for Predictive Models of the Brain in Python 139
- Case Study 8: Using Observational Data and Numerical Modeling to Make Scientific Discoveries in Climate Science 149
- Case Study 9: Analyzing Bat Distributions in a Human- Dominated Landscape with Autonomous Acoustic Detectors and Machine Learning Models 155
- Case Study 10: An Analysis of Household Location Choice in Major US Metropolitan Areas Using R 161
- Case Study 11: Analyzing Cosponsorship Data to Detect Networking Patterns in Peruvian Legislators 169
- Case Study 12: Using R and Related Tools for Reproducible Research in Archaeology 181
- Case Study 13: Achieving Full Replication of Our Own Published CFD Results, with Four Different Codes 191
- Case Study 14: Reproducible Applied Statistics: Is Tagging of Therapist-Patient Interactions Reliable? 201
- Case Study 15: A Dissection of Computational Methods Used in a Biogeographic Study 215
- Case Study 16: A Statistical Analysis of Salt and Mortality at the Level of Nations 221
- Case Study 17: Reproducible Workflows for Understanding Large-Scale Ecological Effects of Climate Change 227
- Case Study 18: Reproducibility in Human Neuroimaging Research: A Practical Example from the Analysis of Diffusion MRI 233
- Case Study 19: Reproducible Computational Science on High-Performance Computers: A View from Neutron Transport 241
- Case Study 20: Detection and Classification of Cervical Cells 247
- Case Study 21: Enabling Astronomy Image Processing with Cloud Computing Using Apache Spark 253
-
PART III: LOW-LEVEL CASE STUDIES
- Case Study 22: Software for Analyzing Supernova Light Curve Data for Cosmology 265
- Case Study 23: pyMooney: Generating a Database of Two-Tone Mooney Images 271
- Case Study 24: Problem-Specific Analysis of Molecular Dynamics Trajectories for Biomolecules 277
- Case Study 25: Developing an Open, Modular Simulation Framework for Nuclear Fuel Cycle Analysis 285
- Case Study 26: Producing a Journal Article on Probabilistic Tsunami Hazard Assessment 291
- Case Study 27: A Reproducible Neuroimaging Workflow Using the Automated Build Tool “Make” 297
- Case Study 28: Generation of Uniform Data Products for AmeriFlux and FLUXNET 305
- Case Study 29: Developing a Reproducible Workflow for Large-Scale Phenotyping 311
- Case Study 30: Developing and Testing Stochastic Filtering Methods for Tracking Objects in Videos 317
- Case Study 31: Developing, Testing, and Deploying Efficient MCMC Algorithms for Hierarchical Models Using R 323
- Index 329
Chapters in this book
- Frontmatter i
- Contents v
- List of Contributors xi
- Preface: Nullius in Verba xvii
- Introduction xxi
-
PART I: PRACTICING REPRODUCIBILITY
- Assessing Reproducibility 1
- The Basic Reproducible Workflow Template 19
- Case Studies in Reproducible Research 31
- Lessons Learned 41
- Building toward a Future Where Reproducible, Open Science Is the Norm 61
- Glossary 71
-
PART II: HIGH-LEVEL CASE STUDIES
- Case Study 1: Processing of Airborne Laser Altimetry Data Using Cloud-Based Python and Relational Database Tools 95
- Case Study 2: The Trade-Off between Reproducibility and Privacy in the Use of Social Media Data to Study Political Behavior 103
- Case Study 3: A Reproducible R Notebook Using Docker 109
- Case Study 4: Estimating the Effect of Soldier Deaths on the Military Labor Supply 119
- Case Study 5: Turning Simulations of Quantum Many- Body Systems into a Provenance-Rich Publication 125
- Case Study 6: Validating Statistical Methods to Detect Data Fabrication 131
- Case Study 7: Feature Extraction and Data Wrangling for Predictive Models of the Brain in Python 139
- Case Study 8: Using Observational Data and Numerical Modeling to Make Scientific Discoveries in Climate Science 149
- Case Study 9: Analyzing Bat Distributions in a Human- Dominated Landscape with Autonomous Acoustic Detectors and Machine Learning Models 155
- Case Study 10: An Analysis of Household Location Choice in Major US Metropolitan Areas Using R 161
- Case Study 11: Analyzing Cosponsorship Data to Detect Networking Patterns in Peruvian Legislators 169
- Case Study 12: Using R and Related Tools for Reproducible Research in Archaeology 181
- Case Study 13: Achieving Full Replication of Our Own Published CFD Results, with Four Different Codes 191
- Case Study 14: Reproducible Applied Statistics: Is Tagging of Therapist-Patient Interactions Reliable? 201
- Case Study 15: A Dissection of Computational Methods Used in a Biogeographic Study 215
- Case Study 16: A Statistical Analysis of Salt and Mortality at the Level of Nations 221
- Case Study 17: Reproducible Workflows for Understanding Large-Scale Ecological Effects of Climate Change 227
- Case Study 18: Reproducibility in Human Neuroimaging Research: A Practical Example from the Analysis of Diffusion MRI 233
- Case Study 19: Reproducible Computational Science on High-Performance Computers: A View from Neutron Transport 241
- Case Study 20: Detection and Classification of Cervical Cells 247
- Case Study 21: Enabling Astronomy Image Processing with Cloud Computing Using Apache Spark 253
-
PART III: LOW-LEVEL CASE STUDIES
- Case Study 22: Software for Analyzing Supernova Light Curve Data for Cosmology 265
- Case Study 23: pyMooney: Generating a Database of Two-Tone Mooney Images 271
- Case Study 24: Problem-Specific Analysis of Molecular Dynamics Trajectories for Biomolecules 277
- Case Study 25: Developing an Open, Modular Simulation Framework for Nuclear Fuel Cycle Analysis 285
- Case Study 26: Producing a Journal Article on Probabilistic Tsunami Hazard Assessment 291
- Case Study 27: A Reproducible Neuroimaging Workflow Using the Automated Build Tool “Make” 297
- Case Study 28: Generation of Uniform Data Products for AmeriFlux and FLUXNET 305
- Case Study 29: Developing a Reproducible Workflow for Large-Scale Phenotyping 311
- Case Study 30: Developing and Testing Stochastic Filtering Methods for Tracking Objects in Videos 317
- Case Study 31: Developing, Testing, and Deploying Efficient MCMC Algorithms for Hierarchical Models Using R 323
- Index 329