Review
Published on 19 Sep 2022
Aggregation behavior of nanoparticles: Revisiting the phase diagram of colloids
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.986223
- 3,059 views
- 10 citations
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466 articles
Articles
Original Research
Published on 15 Sep 2022
CAT-CPI: Combining CNN and transformer to learn compound image features for predicting compound-protein interactions
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.963912
- 5,855 views
- 8 citations
Original Research
Published on 14 Sep 2022
Unraveling key interactions and the mechanism of demethylation during hAGT-mediated DNA repair via simulations
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.975046
- 1,934 views
- 3 citations
Original Research
Published on 13 Sep 2022
Dynamic Modelling of DNA Repair Pathway at the Molecular Level: A New Perspective
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.878148
- 3,088 views
- 4 citations
Original Research
Published on 12 Sep 2022
Assessing the effect of forcefield parameter sets on the accuracy of relative binding free energy calculations
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.972162
- 3,357 views
- 6 citations
Original Research
Published on 12 Sep 2022
Mathematical characterization of population dynamics in breast cancer cells treated with doxorubicin
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.972146
- 2,466 views
- 12 citations
Original Research
Published on 06 Sep 2022
Relative binding free energy calculations with transformato: A molecular dynamics engine-independent tool
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.954638
- 4,345 views
- 6 citations
Methods
Published on 06 Sep 2022
ProDFace: A web-tool for the dissection of protein-DNA interfaces
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.978310
- 5,696 views
- 4 citations
Original Research
Published on 06 Sep 2022
In silico design of refined ferritin-SARS-CoV-2 glyco-RBD nanoparticle vaccine
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.976490
- 3,463 views
- 4 citations
Original Research
Published on 31 Aug 2022
Exploring the misfolding and self-assembly mechanism of TTR (105–115) peptides by all-atom molecular dynamics simulation
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.982276
- 2,375 views
- 4 citations
Brief Research Report
Published on 30 Aug 2022
Exploring the deactivation mechanism of human β2 adrenergic receptor by accelerated molecular dynamic simulations
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.972463
- 1,957 views
- 9 citations
Original Research
Published on 29 Aug 2022
A hybrid approach to study large conformational transitions of biomolecules from single particle XFEL diffraction data
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.913860
- 1,652 views
Original Research
Published on 26 Aug 2022
RL-MLZerD: Multimeric protein docking using reinforcement learning
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.969394
- 5,424 views
- 12 citations
Original Research
Published on 19 Aug 2022
A structural discovery journey of streptococcal phages adhesion devices by AlphaFold2
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.960325
- 3,701 views
- 14 citations
Original Research
Published on 15 Aug 2022
The structural, dynamic, and thermodynamic basis of darunavir resistance of a heavily mutated HIV-1 protease using molecular dynamics simulation
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.927373
- 2,104 views
- 3 citations
Original Research
Published on 15 Aug 2022
An investigation of the YidC-mediated membrane insertion of Pf3 coat protein using molecular dynamics simulations
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.954262
- 2,336 views
- 6 citations