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The MoSGrid Science Gateway – A Complete Solution for Molecular Simulations

https://doi.org/10.1021/ct500159h
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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A Fast Flexible Docking Method using an Incremental Construction Algorithm
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Workflow-Based Grid Portal for Quantum Mechanics
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Protein Folding Properties from Molecular Dynamics Simulations
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Interaction Models for Water in Relation to Protein Hydration
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From Proposal to Production: Lessons Learned Developing the Computational Chemistry Grid Cyberinfrastructure
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COMPCHEM: Progress Towards GEMS a Grid Empowered Molecular Simulator and Beyond
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A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics
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NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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P-GRADE Portal: A generic workflow system to support user communities
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Reproducible Polypeptide Folding and Structure Prediction using Molecular Dynamics Simulations
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Force Fields for Protein Simulations
inferredcites →https://doi.org/10.1021/ci000404aopenalex-snapshot
Chemical Markup, XML and the World-Wide Web. 2. Information Objects and the CMLDOM
inferredcites →https://doi.org/10.1021/ci025584yopenalex-snapshot
The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics
inferredcites →https://doi.org/10.1021/ct300102dopenalex-snapshot
A Flexible, Grid-Enabled Web Portal for GROMACS Molecular Dynamics Simulations
inferredcites →https://doi.org/10.1021/ct700301qopenalex-snapshot
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
inferredcites →https://doi.org/10.1021/ja00214a001openalex-snapshot
The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin
inferredcites →https://doi.org/10.1021/jp973084fopenalex-snapshot
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
inferredcites →https://doi.org/10.1038/nsb0902-646openalex-snapshot
Molecular dynamics simulations of biomolecules
inferredcites →https://doi.org/10.1063/1.445869openalex-snapshot
Comparison of simple potential functions for simulating liquid water
inferredcites →https://doi.org/10.1093/bioinformatics/bti818openalex-snapshot
BALLView: a tool for research and education in molecular modeling
inferredcites →https://doi.org/10.1093/bioinformatics/bts139openalex-snapshot
MDWeb and MDMoby: an integrated web-based platform for molecular dynamics simulations
inferredcites →https://doi.org/10.1093/bioinformatics/bts494openalex-snapshot
BioJava: an open-source framework for bioinformatics in 2012
inferredcites →https://doi.org/10.1093/bioinformatics/btt055openalex-snapshot
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
inferredcites →https://doi.org/10.1109/ams.2010.103openalex-snapshot
GridMACS Portal: A Grid Web Portal for Molecular Dynamics Simulation Using GROMACS
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First International Conference on e-Science and Grid Computing (e-Science'05)
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Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters
inferredcites →https://doi.org/10.1146/annurev.physchem.58.032806.104614openalex-snapshot
Protein-Folding Dynamics: Overview of Molecular Simulation Techniques
inferredcites →https://doi.org/10.1186/1471-2105-11-531openalex-snapshot
BALL - biochemical algorithms library 1.3
inferredcites →https://doi.org/10.1186/1741-7007-9-71openalex-snapshot
Molecular dynamics simulations and drug discovery
inferredcites →https://doi.org/10.1186/1758-2946-4-s1-o2openalex-snapshot
CADDSuite – a workflow-enabled suite of open-source tools for drug discovery
inferredcites →https://doi.org/10.1201/b18021openalex-snapshot
Cloud Computing with e-Science Applications
inferredcites →https://doi.org/10.17487/rfc3280openalex-snapshot
Internet X.509 Public Key Infrastructure Certificate and Certificate Revocation List (CRL) Profile

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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A multi‐infrastructure gateway for virtual drug screening
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IMP Science Gateway: from the Portal to the Hub of Virtual Experimental Labs in e‐Science and Multiscale Courses in e‐Learning
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Implications of Guanidine Substitution on Copper Complexes as Entatic‐State Models
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Zinc Chloride Complexes with Aliphatic and Aromatic Guanidine Hybrid Ligands and Their Activity in the Ring‐Opening Polymerisation of d,l ‐Lactide
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Hand in Hand: Experimental and Theoretical Investigations into the Reactions of Copper(I) Mono‐ and Bis(guanidine) Complexes with Dioxygen
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ZnII Chlorido Complexes with Aliphatic, Chiral Bisguanidine Ligands as Catalysts in the Ring‐Opening Polymerisation of rac‐Lactide Using FT‐IR Spectroscopy in Bulk
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Geometrical and optical benchmarking of copper guanidine–quinoline complexes: Insights from TD‐DFT and many‐body perturbation theory†
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Insights into the influence of dispersion correction in the theoretical treatment of guanidine-quinoline copper(I) complexes
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Geometrical and optical benchmarking of copper(II) guanidine–quinoline complexes: Insights from TD‐DFT and many‐body perturbation theory (part II)
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Seamless HPC Integration of Data-Intensive KNIME Workflows via UNICORE
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Open Molecular Science for the Open Science Cloud
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Science Gateways in HPC: Usability Meets Efficiency and Effectiveness
inferred← citeshttps://doi.org/10.1007/s10723-016-9362-2openalex-snapshot
Metadata Management in the MoSGrid Science Gateway - Evaluation and the Expansion of Quantum Chemistry Support
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Advancing a Gateway Infrastructure for Wind Turbine Data Analysis
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From Lesson Learned to the Refactoring of the DRIHM Science Gateway for Hydro-meteorological Research
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Infrastructure Aware Scientific Workflows and Infrastructure Aware Workflow Managers in Science Gateways
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Web Services as Building Blocks for Science Gateways in Astrophysics
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Using Science Gateways for Bridging the Differences between Research Infrastructures
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Building Science Gateways for Analysing Molecular Docking Results Using a Generic Framework and Methodology
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1001 Ways to run AutoDock Vina for virtual screening
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ExcelAutomat: a tool for systematic processing of files as applied to quantum chemical calculations
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Towards open molecular science
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Bibliography
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Nexus: A modular workflow management system for quantum simulation codes
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Gathering requirements for advancing simulations in HPC infrastructures via science gateways
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The MASi repository service — Comprehensive, metadata-driven and multi-community research data management
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Extending molecular docking desktop applications with cloud computing support and analysis of results
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WarpEngine, a Flexible Platform for Distributed Computing Implemented in the VEGA Program and Specially Targeted for Virtual Screening Studies
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UNICORE 7 — Middleware services for distributed and federated computing
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Challenges and Modifications for Creating a MoSGrid Science Gateway for US and European Infrastructures
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Multi-layer Meta-metaworkflows for the Evaluation of Solvent and Dispersion Effects in Transition Metal Systems Using the MoSGrid Science Gateways
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Web Services as Building Blocks for Science Gateways in Astrophysics
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Towards an Industry Data Gateway: An Integrated Platform for the Analysis of Wind Turbine Data
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A CyberGIS-Jupyter Framework for Geospatial Analytics at Scale
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qPortal: A platform for data-driven biomedical research
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Reactivity of Zinc Halide Complexes Containing Camphor-Derived Guanidine Ligands with Technical rac-Lactide
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Towards a metadata-driven multi-community research data management service
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