Found: 26
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Predicting the Limit of Intramolecular Hydrogen Bonding with Classical Molecular Dynamics.
- Published in:
- Angewandte Chemie, 2019, v. 131, n. 12, p. 3799, doi. 10.1002/ange.201810922
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- Article
BioExcel Building Blocks, a software library for interoperable biomolecular simulation workflows.
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- Scientific Data, 2019, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41597-019-0177-4
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- Article
How accurate are accurate force-fields for B-DNA?
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- Nucleic Acids Research, 2017, v. 45, n. 7, p. 4217, doi. 10.1093/nar/gkw1355
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- Article
DNA structure directs positioning of the mitochondrial genome packaging protein Abf2p.
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- Nucleic Acids Research, 2017, v. 45, n. 2, p. 951, doi. 10.1093/nar/gkw1147
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- Article
Long-timescale dynamics of the Drew-Dickerson dodecamer.
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- Nucleic Acids Research, 2016, v. 44, n. 9, p. 4052, doi. 10.1093/nar/gkw264
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- Article
BIGNASim: a NoSQL database structure and analysis portal for nucleic acids simulation data.
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- Nucleic Acids Research, 2016, v. 44, p. D272, doi. 10.1093/nar/gkv1301
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- Article
NAFlex: a web server for the study of nucleic acid flexibility.
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- Nucleic Acids Research, 2013, v. 41, p. W47, doi. 10.1093/nar/gkt378
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- Article
BioExcel Building Blocks REST API (BioBB REST API), programmatic access to interoperable biomolecular simulation tools.
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- Bioinformatics, 2022, v. 38, n. 12, p. 3302, doi. 10.1093/bioinformatics/btac316
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- Article
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case.
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- WIREs: Computational Molecular Science, 2023, v. 13, n. 1, p. 1, doi. 10.1002/wcms.1622
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- Article
Surviving the deluge of biosimulation data.
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- WIREs: Computational Molecular Science, 2020, v. 10, n. 3, p. 1, doi. 10.1002/wcms.1449
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- Article
Molecular dynamics simulations: advances and applications.
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- Advances & Applications in Bioinformatics & Chemistry, 2015, v. 8, p. 37, doi. 10.2147/AABC.S70333
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- Article
Molecular Dynamics Study of Naturally Existing Cavity Couplings in Proteins.
- Published in:
- PLoS ONE, 2015, v. 10, n. 3, p. 1, doi. 10.1371/journal.pone.0119978
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- Article
Predicting the Limit of Intramolecular Hydrogen Bonding with Classical Molecular Dynamics.
- Published in:
- Angewandte Chemie International Edition, 2019, v. 58, n. 12, p. 3759, doi. 10.1002/anie.201810922
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- Publication type:
- Article
High-throughput molecular dynamics simulations: toward a dynamic view of macromolecular structure.
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- WIREs: Computational Molecular Science, 2013, v. 3, n. 4, p. 364, doi. 10.1002/wcms.1142
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- Publication type:
- Article
A new paradigm for molecular dynamics databases: the COVID-19 database, the legacy of a titanic community effort.
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- Nucleic Acids Research, 2024, v. 52, n. D1, p. D393, doi. 10.1093/nar/gkad991
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- Article
BioExcel Building Blocks Workflows (BioBB-Wfs), an integrated web-based platform for biomolecular simulations.
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- Nucleic Acids Research, 2022, v. 50, n. W1, p. W99, doi. 10.1093/nar/gkac380
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- Article
A multi-modal coarse grained model of DNA flexibility mappable to the atomistic level.
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- Nucleic Acids Research, 2020, v. 48, n. 5, p. e29, doi. 10.1093/nar/gkaa015
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- Article
The static and dynamic structural heterogeneities of B-DNA: extending Calladine–Dickerson rules.
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- Nucleic Acids Research, 2019, v. 47, n. 21, p. 11090, doi. 10.1093/nar/gkz905
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- Article
Nucleosome Dynamics: a new tool for the dynamic analysis of nucleosome positioning.
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- Nucleic Acids Research, 2019, v. 47, n. 18, p. 9511, doi. 10.1093/nar/gkz759
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- Article
Modulation of the helical properties of DNA: next-to-nearest neighbour effects and beyond.
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- Nucleic Acids Research, 2019, v. 47, n. 9, p. 4418, doi. 10.1093/nar/gkz255
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- Article
Using interactive Jupyter Notebooks and BioConda for FAIR and reproducible biomolecular simulation workflows.
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- PLoS Computational Biology, 2024, v. 20, n. 6, p. 1, doi. 10.1371/journal.pcbi.1012173
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- Article
A fast method for the determination of fractional contributions to solvation in proteins.
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- Protein Science: A Publication of the Protein Society, 2006, v. 15, n. 11, p. 2525, doi. 10.1110/ps.062406706
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- Article
Molywood: streamlining the design and rendering of molecular movies.
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- Bioinformatics, 2020, v. 36, n. 17, p. 4660, doi. 10.1093/bioinformatics/btaa584
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- Article
Exploration of conformational transition pathways from coarse-grained simulations.
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- Bioinformatics, 2013, v. 29, n. 16, p. 1980, doi. 10.1093/bioinformatics/btt324
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- Article
MDWeb and MDMoby: an integrated web-based platform for molecular dynamics simulations.
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- Bioinformatics, 2012, v. 28, n. 9, p. 1278, doi. 10.1093/bioinformatics/bts139
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- Article
FlexServ: an integrated tool for the analysis of protein flexibility.
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- Bioinformatics, 2009, v. 25, n. 13, p. 1709, doi. 10.1093/bioinformatics/btp304
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- Article