| scholarly article | Q13442814 |
| P356 | DOI | 10.1021/ACS.JCIM.9B00665 |
| P856 | official website | https://mbexc.uni-goettingen.de/literature/publications/199 |
| P698 | PubMed publication ID | 31525920 |
| P50 | author | Helmut Grubmüller | Q28355605 |
| Phillip J. Stansfeld | Q79971822 | ||
| Daniel G A Smith | Q88713697 | ||
| Matthieu Chavent | Q38320107 | ||
| John D. Chodera | Q41044041 | ||
| Lucie Delemotte | Q42413518 | ||
| Alexandre Bonvin | Q43077287 | ||
| Samuli Ollila | Q55608524 | ||
| Johanna K. S. Tiemann | Q56960797 | ||
| Jana Selent | Q57078696 | ||
| Artem Zhmurov | Q57555451 | ||
| P2093 | author name string | Christopher Woods | |
| Paul Bauer | |||
| Erik Lindahl | |||
| Mikael Trellet | |||
| Jonathan Barnoud | |||
| Rebecca J Howard | |||
| Christian Blau | |||
| Rossen Apostolov | |||
| E Joseph Jordan | |||
| Karmen Čondić-Jurkić | |||
| Mark Abraham | |||
| P2860 | cites work | Open science is a research accelerator | Q21004179 |
| Data sharing in genomics--re-shaping scientific practice | Q24550016 | ||
| CHARMM: the biomolecular simulation program | Q24658108 | ||
| Molecular dynamics simulations of membrane proteins and their interactions: from nanoscale to mesoscale | Q26747182 | ||
| BIGNASim: a NoSQL database structure and analysis portal for nucleic acids simulation data | Q27325057 | ||
| VMD: visual molecular dynamics | Q27860554 | ||
| Scalable molecular dynamics with NAMD | Q27860718 | ||
| Molmil: a molecular viewer for the PDB and beyond | Q27902258 | ||
| The FAIR Guiding Principles for scientific data management and stewardship | Q27942822 | ||
| Announcing the worldwide Protein Data Bank | Q28186592 | ||
| A Golden Age for Working with Public Proteomics Data | Q28519626 | ||
| Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions | Q28606421 | ||
| ActivePapers: a platform for publishing and archiving computer-aided research | Q28646852 | ||
| The Protein Data Bank at 40: reflecting on the past to prepare for the future | Q28710958 | ||
| GPU-accelerated molecular modeling coming of age | Q29585161 | ||
| Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset | Q30275590 | ||
| OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation | Q30415382 | ||
| An efficient and extensible format, library, and API for binary trajectory data from molecular simulations | Q30698417 | ||
| Computational Modeling of Realistic Cell Membranes | Q64245550 | ||
| Modeling, informatics, and the quest for reproducibility | Q86937902 | ||
| Best Practices for Quantification of Uncertainty and Sampling Quality in Molecular Simulations [Article v1.0] | Q90383010 | ||
| Biophysical experiments and biomolecular simulations: A perfect match? | Q90521520 | ||
| Bringing Molecular Dynamics Simulation Data into View | Q91851725 | ||
| Promoting transparency and reproducibility in enhanced molecular simulations | Q92297305 | ||
| Molecular models should not be published without the corresponding atomic coordinates | Q92524443 | ||
| Reply to Graham et al.: In silico atomistic coordinates and molecular dynamics simulation trajectories of the glucocerebrosidase-saposin C complex | Q92524447 | ||
| Scaling molecular dynamics beyond 100,000 processor cores for large-scale biophysical simulations | Q93154120 | ||
| GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers | Q104439794 | ||
| An overview of the Amber biomolecular simulation package | Q106880561 | ||
| LOOS: an extensible platform for the structural analysis of simulations. | Q30958761 | ||
| PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data | Q31026348 | ||
| Ligandbook: an online repository for small and drug-like molecule force field parameters. | Q33735432 | ||
| MoDEL (Molecular Dynamics Extended Library): a database of atomistic molecular dynamics trajectories | Q33744676 | ||
| MMTF-An efficient file format for the transmission, visualization, and analysis of macromolecular structures | Q33807098 | ||
| MDAnalysis: a toolkit for the analysis of molecular dynamics simulations | Q33875319 | ||
| Lightweight object oriented structure analysis: tools for building tools to analyze molecular dynamics simulations. | Q35346073 | ||
| MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories. | Q35816082 | ||
| HTMD: High-Throughput Molecular Dynamics for Molecular Discovery | Q35947594 | ||
| CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field | Q36461179 | ||
| Lipidbook: a public repository for force-field parameters used in membrane simulations. | Q38371294 | ||
| CHARMM-GUI 10 years for biomolecular modeling and simulation | Q38793733 | ||
| Challenges in structural approaches to cell modeling | Q38851972 | ||
| TopoGromacs: Automated Topology Conversion from CHARMM to GROMACS within VMD. | Q41245931 | ||
| MemProtMD: Automated Insertion of Membrane Protein Structures into Explicit Lipid Membranes. | Q42072255 | ||
| MDsrv: viewing and sharing molecular dynamics simulations on the web. | Q46080876 | ||
| PDB-Dev: a Prototype System for Depositing Integrative/Hybrid Structural Models | Q46324399 | ||
| Reproducibility vs. Replicability: A Brief History of a Confused Terminology. | Q50197389 | ||
| Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields. | Q54219744 | ||
| HTMoL: full-stack solution for remote access, visualization, and analysis of molecular dynamics trajectory data | Q56395272 | ||
| Data sharing and the future of science | Q56395417 | ||
| Reproducibility of Free Energy Calculations Across Different Molecular Simulation Software | Q56981768 | ||
| [30] Macromolecular crystallographic information file | Q57012975 | ||
| Tinker 8: Software Tools for Molecular Design | Q57290042 | ||
| Ten simple rules on how to create open access and reproducible molecular simulations of biological systems | Q61814659 | ||
| P433 | issue | 10 | |
| P921 | main subject | data sharing | Q5227350 |
| P304 | page(s) | 4093-4099 | |
| P577 | publication date | 2019-10-11 | |
| P1433 | published in | Journal of Chemical Information and Modeling | Q3007982 |
| P859 | sponsor | EXC 2067: Multiscale Bioimaging: from Molecular Machines to Networks of Excitable Cells (MBExC) | Q96756740 |
| P1476 | title | Sharing Data from Molecular Simulations | |
| P478 | volume | 59 |
| Q89693715 | About the need to make computational models of biological macromolecules available and discoverable |
| Q108768061 | Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems |
| Q103827392 | High-performance macromolecular data delivery and visualization for the web |
| Q98618840 | How Do Molecular Dynamics Data Complement Static Structural Data of GPCRs |
| Q91510985 | Simulation Foundry: Automated and F.A.I.R. Molecular Modeling |
| Q108126719 | Using Open Data to Rapidly Benchmark Biomolecular Simulations: Phospholipid Conformational Dynamics |
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