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Showing 1 - 20 results of 25 for search '(( significant ((small decrease) OR (_ decrease)) ) OR ( significant optimization approach ))~', query time: 1.62s Refine Results
  1. 1
    Optimal Replica-Exchange Molecular Simulations in Combination with Evolution Strategies

    Optimal Replica-Exchange Molecular Simulations in Combination with Evolution Strategies by Akie Kowaguchi (12994079)

    Published 2022
    “…Our results for a simple Lennard-Jones fluid and the liquid-crystal Yukawa model demonstrate the utility of the approach when compared to conventional methods. When Evolution Strategies were applied to the Replica-Exchange Monte Carlo simulation, the problem of a significant localized decrease in exchange probability near the phase transition was avoided. …”
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  2. 2
    Optimal Replica-Exchange Molecular Simulations in Combination with Evolution Strategies

    Optimal Replica-Exchange Molecular Simulations in Combination with Evolution Strategies by Akie Kowaguchi (12994079)

    Published 2022
    “…Our results for a simple Lennard-Jones fluid and the liquid-crystal Yukawa model demonstrate the utility of the approach when compared to conventional methods. When Evolution Strategies were applied to the Replica-Exchange Monte Carlo simulation, the problem of a significant localized decrease in exchange probability near the phase transition was avoided. …”
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  3. 3
    Fragment-based design of small molecule PCSK9 inhibitors using simulated annealing of chemical potential simulations

    Fragment-based design of small molecule PCSK9 inhibitors using simulated annealing of chemical potential simulations by Frank Guarnieri (2181644)

    Published 2019
    “…To identify such fragments, Simulated Annealing of Chemical Potential (SACP) fragment simulations were run on multiple PCSK9 structures, using optimized partial charges for the protein. We designed a small molecule, composed of several fragments, predicted to interact at two sites on the PCSK9. …”
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  4. 4
    Fig 1 -

    Fig 1 - by Yury Zablotski (9188197)

    Published 2024
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  5. 5
    Fig 2 -

    Fig 2 - by Yury Zablotski (9188197)

    Published 2024
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  6. 6
    Optimization of Ligands Using Focused DNA-Encoded Libraries To Develop a Selective, Cell-Permeable CBX8 Chromodomain Inhibitor

    Optimization of Ligands Using Focused DNA-Encoded Libraries To Develop a Selective, Cell-Permeable CBX8 Chromodomain Inhibitor by Sijie Wang (8119424)

    Published 2019
    “…The success of SW2_110A provides great promise for the development of highly selective and cell-permeable probes for the full CBX family. In addition, the approach taken provides a proof-of-principle demonstration of how DELs can be used iteratively for optimization of both ligand potency and selectivity.…”
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  7. 7
    Image_7_A modelling study to dissect the potential role of voltage-gated ion channels in activity-dependent conduction velocity changes as identified in small fiber neuropathy patients.JPEG

    Image_7_A modelling study to dissect the potential role of voltage-gated ion channels in activity-dependent conduction velocity changes as identified in small fiber neuropathy pati... by Anna Maxion (17629980)

    Published 2023
    “…Objective<p>Patients with small fiber neuropathy (SFN) suffer from neuropathic pain, which is still a therapeutic problem. …”
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  8. 8
    Image_6_A modelling study to dissect the potential role of voltage-gated ion channels in activity-dependent conduction velocity changes as identified in small fiber neuropathy patients.JPEG

    Image_6_A modelling study to dissect the potential role of voltage-gated ion channels in activity-dependent conduction velocity changes as identified in small fiber neuropathy pati... by Anna Maxion (17629980)

    Published 2023
    “…Objective<p>Patients with small fiber neuropathy (SFN) suffer from neuropathic pain, which is still a therapeutic problem. …”
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  9. 9
    Image_4_A modelling study to dissect the potential role of voltage-gated ion channels in activity-dependent conduction velocity changes as identified in small fiber neuropathy patients.JPEG

    Image_4_A modelling study to dissect the potential role of voltage-gated ion channels in activity-dependent conduction velocity changes as identified in small fiber neuropathy pati... by Anna Maxion (17629980)

    Published 2023
    “…Objective<p>Patients with small fiber neuropathy (SFN) suffer from neuropathic pain, which is still a therapeutic problem. …”
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  10. 10
    Image_3_A modelling study to dissect the potential role of voltage-gated ion channels in activity-dependent conduction velocity changes as identified in small fiber neuropathy patients.JPEG

    Image_3_A modelling study to dissect the potential role of voltage-gated ion channels in activity-dependent conduction velocity changes as identified in small fiber neuropathy pati... by Anna Maxion (17629980)

    Published 2023
    “…Objective<p>Patients with small fiber neuropathy (SFN) suffer from neuropathic pain, which is still a therapeutic problem. …”
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  11. 11
    Image_5_A modelling study to dissect the potential role of voltage-gated ion channels in activity-dependent conduction velocity changes as identified in small fiber neuropathy patients.JPEG

    Image_5_A modelling study to dissect the potential role of voltage-gated ion channels in activity-dependent conduction velocity changes as identified in small fiber neuropathy pati... by Anna Maxion (17629980)

    Published 2023
    “…Objective<p>Patients with small fiber neuropathy (SFN) suffer from neuropathic pain, which is still a therapeutic problem. …”
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  12. 12
    Image_1_A modelling study to dissect the potential role of voltage-gated ion channels in activity-dependent conduction velocity changes as identified in small fiber neuropathy patients.JPEG

    Image_1_A modelling study to dissect the potential role of voltage-gated ion channels in activity-dependent conduction velocity changes as identified in small fiber neuropathy pati... by Anna Maxion (17629980)

    Published 2023
    “…Objective<p>Patients with small fiber neuropathy (SFN) suffer from neuropathic pain, which is still a therapeutic problem. …”
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  13. 13
    Image_2_A modelling study to dissect the potential role of voltage-gated ion channels in activity-dependent conduction velocity changes as identified in small fiber neuropathy patients.JPEG

    Image_2_A modelling study to dissect the potential role of voltage-gated ion channels in activity-dependent conduction velocity changes as identified in small fiber neuropathy pati... by Anna Maxion (17629980)

    Published 2023
    “…Objective<p>Patients with small fiber neuropathy (SFN) suffer from neuropathic pain, which is still a therapeutic problem. …”
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  14. 14
    Charge Distribution in Cationic Molybdenum Imido Alkylidene <i>N</i>‑Heterocyclic Carbene Complexes: A Combined X‑ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach

    Charge Distribution in Cationic Molybdenum Imido Alkylidene <i>N</i>‑Heterocyclic Carbene Complexes: A Combined X‑ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach by Mathis Benedikter (9726148)

    Published 2020
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  15. 15
    Charge Distribution in Cationic Molybdenum Imido Alkylidene <i>N</i>‑Heterocyclic Carbene Complexes: A Combined X‑ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach

    Charge Distribution in Cationic Molybdenum Imido Alkylidene <i>N</i>‑Heterocyclic Carbene Complexes: A Combined X‑ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach by Mathis Benedikter (9726148)

    Published 2020
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  16. 16
    Charge Distribution in Cationic Molybdenum Imido Alkylidene <i>N</i>‑Heterocyclic Carbene Complexes: A Combined X‑ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach

    Charge Distribution in Cationic Molybdenum Imido Alkylidene <i>N</i>‑Heterocyclic Carbene Complexes: A Combined X‑ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach by Mathis Benedikter (9726148)

    Published 2020
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  17. 17
    Charge Distribution in Cationic Molybdenum Imido Alkylidene <i>N</i>‑Heterocyclic Carbene Complexes: A Combined X‑ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach

    Charge Distribution in Cationic Molybdenum Imido Alkylidene <i>N</i>‑Heterocyclic Carbene Complexes: A Combined X‑ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach by Mathis Benedikter (9726148)

    Published 2020
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  18. 18
    Charge Distribution in Cationic Molybdenum Imido Alkylidene <i>N</i>‑Heterocyclic Carbene Complexes: A Combined X‑ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach

    Charge Distribution in Cationic Molybdenum Imido Alkylidene <i>N</i>‑Heterocyclic Carbene Complexes: A Combined X‑ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach by Mathis Benedikter (9726148)

    Published 2020
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  19. 19
    Charge Distribution in Cationic Molybdenum Imido Alkylidene <i>N</i>‑Heterocyclic Carbene Complexes: A Combined X‑ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach

    Charge Distribution in Cationic Molybdenum Imido Alkylidene <i>N</i>‑Heterocyclic Carbene Complexes: A Combined X‑ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach by Mathis Benedikter (9726148)

    Published 2020
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  20. 20
    Outline of the employed RosettaLigand design protocol.

    Outline of the employed RosettaLigand design protocol. by Nina G. Bozhanova (9352803)

    Published 2021
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