Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

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Interactions of amyloid beta peptides with metal ions and lipid membranes: Insights from lattice and all-atom simulations

2015/19/B/ST4/02721

Keywords:

protein aggregation amyloid beta peptides oligomer copper ion Cu(II) calcium ion Ca(II) lipid membrane Alzheimer's disease all-atom simulations lattice model force field

Descriptors:

  • ST4_15: Colloid chemistry
  • ST4_1: Physical chemistry, chemical physics
  • ST4_7: Electrochemistry, microfluidics in chemistry, sensors

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Instytut Fizyki Polskiej Akademii Nauk

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Mai Li 

Number of co-investigators in the project: 6

Call: OPUS 10 - announced on 2015-09-15

Amount awarded: 395 200 PLN

Project start date (Y-m-d): 2016-06-10

Project end date (Y-m-d): 2020-04-09

Project duration:: 46 months (the same as in the proposal)

Project status: Project settled

Project description

Download the project description in a pdf file

Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.

Equipment purchased [PL]

  1. Stacja robocza.
  2. Oprogramowanie (licencja MOLP) (359 PLN)
  3. Laptop (5 000 PLN)
  4. Stacja robocza Quantum TXR433-0064R (20 000 PLN)

Information in the final report

  • Publication in academic press/journals (11)
  1. Coppe Binding Induces Polymorphism in Amyloid-beta Peptide: Results of Computational Models
    Authors:
    Dinh Quoc Huy Pham, Mai Suan Li, and Giovanni La Penna
    Academic press:
    J Phys Chem B (rok: 2018, tom: 122, strony: 7243-7252), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.8b03983 - link to the publication
  2. Impact of Mutations at C-Terminus on Structures and Dynamics of Ab40 and Ab42: A Molecular Simulation Study
    Authors:
    Nguyen Hoang Linh, Tran Thi Minh Thu, Ly Anh Tu, Chin-Kun Hu, and Mai Suan Li
    Academic press:
    J. Phys. Chem B (rok: 2017, tom: 121, strony: 4341-4354), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.6b12888 - link to the publication
  3. Kinetics and mechanical stability of the fibril state control fibril formation time of polypeptide chains: A computational study
    Authors:
    Maksim Kouza, Nguyen Truong Co, Mai Suan Li, Sebastian Kmiecik, Andrzej Kolinski, Andrzej Kloczkowski, and Irina Alexandra Buhimschi
    Academic press:
    J Chem Phys (rok: 2018, tom: 148, strony: 215106), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1063/1.5028575 - link to the publication
  4. Computational Model to Unravel the Function of Amyloid‐β Peptides in Contact with a Phospholipid Membrane
    Authors:
    Dinh Quoc Huy Pham, Pawel Krupa, Hoang Linh Nguyen, Giovanni La Penna, and Mai Suan Li
    Academic press:
    J. Phys. Chem. B (rok: 2020, tom: 124, strony: 3300-3314), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.0c00771 - link to the publication
  5. Computational models explain how copper binding to amyloid-β peptide oligomers enhances oxidative pathways
    Authors:
    Giovanni La Penna and Mai Suan Li
    Academic press:
    Phys Chem Chem Phys (rok: 2019, tom: 21, strony: 8774-8784), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1039/c9cp00293f - link to the publication
  6. Heat-induced degradation of fibrils: Exponential vs logistic kinetics
    Authors:
    Nguyen Truong Co, Pham Dang Lan, Pham Dinh Quoc Huy, and Mai Suan Li
    Academic press:
    J. Chem. Phys. (rok: 2020, tom: 152, strony: 115101), Wydawca: AIP
    Status:
    Published
    DOI:
    10.1063/1.5144305 - link to the publication
  7. Aggregation rate of amyloid beta peptide is controlled by beta-content in monomeric state
    Authors:
    Tran Thi Minh Thu, Nguyen Truong Co, Ly Anh Tu and Mai Suan Li
    Academic press:
    J. Chem. Phys. (rok: 2019, tom: 150, strony: 225101), Wydawca: AIP
    Status:
    Published
    DOI:
    10.1063/1.5096379 - link to the publication
  8. Properties of monomeric Aβ42 probed by different sampling methods and force fields: Role of energy components
    Authors:
    Pawel Krupa , Pham Dinh Quoc Huy, and Mai Suan Li
    Academic press:
    J. Chem. Phys. (rok: 2019, tom: 151, strony: 55101), Wydawca: AIP
    Status:
    Published
    DOI:
    10.1063/1.5093184 - link to the publication
  9. Structure and Physicochemical Properties of the Aβ42 Tetramer: Multiscale Molecular Dynamics Simulations
    Authors:
    Hoang Linh Nguyen, Pawel Krupa, Nguyen Minh Hai, Huynh Quang Linh, Mai Suan Li
    Academic press:
    J. Phys. Chem. B (rok: 2019, tom: 123, strony: 7253-7269), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.9b04208 - link to the publication
  10. Towards a high-throughput modelling of copper reactivity induced by structural disorder in amyloid peptides
    Authors:
    G. La Penna and Mai Suan Li
    Academic press:
    Chemistry A- European Journal (rok: 2018, tom: 24, strony: 5259), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/chem.201704654 - link to the publication
  11. Zinc Binding Promotes Greater Hydrophobicity in Alzheimer's Aβ42 peptide than Copper Binding: Molecular Dynamics and Solvation Thermodynamics Studies
    Authors:
    Subramanian Boopathi, Pham Dinh Quoc Huy, Wendy Gonzalez, Panagiotis E. Theodorakis, and Mai Suan Li
    Academic press:
    Proteins: Structure, Function and Bioinformatics (rok: 2020, tom: 88, strony: 1285-1302), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/prot.25901 - link to the publication

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