Mikko Karttunen, Western University

Research

computational chemistry functionalized materials lipid membranes molecular dynamics simulations multiscale modelling proteins-protein interactions self-assembly soft matter physics

Latest papers

STIP1/HOP promotes the formation of cytotoxic α-synuclein oligomers.
Molecular neurodegeneration advances · 2026
Molecular Dynamics Simulations of the Structural and Thermodynamic Properties of Poly(l‑lactic acid) in the Presence of Water.
Macromolecules · 2026 · senior author
Robust methods for the characterization of droplet behavior in molecular dynamics: from contact radius to contact angle.
Physical chemistry chemical physics : PCCP · 2026 · senior author

All 91 publications

Latest funding

Urgent Replacement of Sputtering Thin Film Deposition Instrumentation in Open User Facility
NSERC · 2025 · Co-investigator
$150,000
Computational Materials and Biomaterials Science
NSERC · 2023 · Principal investigator
$200,000
Computational chemistry as a tool to understanding molecular level processes and designing `bio-inspired' materials
NSERC · 2017 · Principal investigator
$720,000

All 10 grants and awards

91 publications.

01

STIP1/HOP promotes the formation of cytotoxic α-synuclein oligomers.

Rutledge BS, Wilson CJ, Lau RM, Jurado-Coronel JC, Del Cid-Pellitero E, Karttunen M, Durcan TM, Fon EA, Prado MAM, Legleiter J, Duennwald ML, Choy WY

Molecular neurodegeneration advances2026

DOI: 10.1186/s44477-026-00030-3 PMID: 42291828

02

Molecular Dynamics Simulations of the Structural and Thermodynamic Properties of Poly(l‑lactic acid) in the Presence of Water.

Tuomi K, Hukka TI, Kuusipalo J, Karttunen M

Macromolecules2026Senior author

DOI: 10.1021/acs.macromol.6c00782 PMID: 42369774

03

Robust methods for the characterization of droplet behavior in molecular dynamics: from contact radius to contact angle.

Esmaeilian F, Rad MT, Foroutan M, Karttunen M

Physical chemistry chemical physics : PCCP2026Senior author

DOI: 10.1039/d5cp03830h PMID: 41560533

04

Penetratin: Structure and Interactions with Lipid Membranes of Various Compositions.

Thompson M, Le A, Saudan G, Mitchell J, Sowlati-Hashjin S, Smith MD, Karttunen M, Jelokhani-Niaraki M

The journal of physical chemistry. B2026

DOI: 10.1021/acs.jpcb.5c08783 PMID: 41960875

05

Combination of Molecular Dynamics Simulations and Machine Learning Reveals Structural Characteristics of Stereochemistry-Specific Interdigitation of Synthetic Monomycoloyl Glycerol Analogs.

Heinonen S, Koivuniemi A, Davies M, Karttunen M, Foged C, Bunker A

Journal of chemical information and modeling2025

DOI: 10.1021/acs.jcim.5c00615 PMID: 40608310

06

Atomic Layer Restructuring of Gold Surfaces by N-Heterocyclic Carbenes over Large Surface Areas.

Goodwin E, Davies M, Bakiro M, Desroche E, Tumino F, Aloisio M, Crudden CM, Ragogna PJ, Karttunen M, Barry ST

ACS nano2025

DOI: 10.1021/acsnano.4c17517 PMID: 40239036

07

Structure and pH Dependence of Membranolytic Mechanisms by Truncated Oxidized Phospholipids.

Xie M, Derks MGN, Koch EHW, van Boven CB, Janlad M, Bagheri B, Xu Z, Kovryzhenko D, van Walree CA, Sobota A, Weingarth M, Wong-Ekkabut J, Karttunen M, Breukink E, Killian JA, Sonnen AFP, Lorent JH

Journal of the American Chemical Society2025

DOI: 10.1021/jacs.4c12543 PMID: 40041982

08

An Atomic-Scale Investigation of Liquid Crystal Orientation in Polar and Nonpolar Solvents.

Nisoh N, Kerdkaen N, Chattham N, Karttunen M, Wong-Ekkabut J

ACS omega2025

DOI: 10.1021/acsomega.5c05516 PMID: 41476466

09

From radiation dose to cellular dynamics: A discrete model for simulating cancer therapy.

Bagnarol M, Lattanzi G, Åström J, Karttunen M

Physical review. E2025Senior author

DOI: 10.1103/fn8b-s7x3 PMID: 41560208

10

A Molecular Dynamics Simulation Study of the Effects of βGln114 Mutation on the Dynamic Behavior of the Catalytic Site of the Tryptophan Synthase.

Roy A, Karttunen M

Journal of chemical information and modeling2024Senior author

DOI: 10.1021/acs.jcim.3c01966 PMID: 38291608

Urgent Replacement of Sputtering Thin Film Deposition Instrumentation in Open User Facility

Co-investigatorNSERC2025Research Tools and Instruments

Principal investigators: Lagugné-Labarthet, François

Keywords: thin film deposition; semiconducting materials; optoelectronic devices; biosensing; nanofabrication processes

$150,000

Computational Materials and Biomaterials Science

Principal investigatorNSERC2023Canada Research Chairs

Principal investigators: Karttunen, Mikko

Keywords: biological physics; soft matter; multiscale modeling; computational physics; computational chemistry; biomimetic materials; proteins; cellular physics; materials modeling; high performance computing

$200,000

Computational chemistry as a tool to understanding molecular level processes and designing `bio-inspired' materials

Principal investigatorNSERC2017Discovery Grants Program - Individual

Principal investigators: Karttunen, Mikko

Keywords: computational chemistry; multiscale modelling; molecular dynamics simulations; lipid membranes; proteins-protein interactions; soft matter physics; self-assembly; functionalized materials

$720,000

Computational Materials and Biomaterials Science

Principal investigatorNSERC2016Canada Research Chairs

Principal investigators: Karttunen, Mikko

$600,000

Computational Materials and Biomaterials Science

Principal investigatorNSERC2016Canada Research Chairs

Principal investigators: Karttunen, Mikko

Keywords: computational chemistry computational physics multiscale modelling soft matter proteins drug delivery biomimetic materials nanofluidics

$600,000

Computational Materials and Biomaterials Science

Principal investigatorNSERC2016Canada Research Chairs

Principal investigators: Karttunen, Mikko

$200,000

Novel Salivary Peptides and Their Functions on Dental Caries

Co-investigatorCIHR2015Operating Grant

Principal investigators: Siqueira, Walter L

Keywords: Acquired Enamel Pellicle; Afm; Biolfim; Enamel Homeostasis; Histatin; Peptides; Proteomics; Saliva; Salivary Proteins; Statherin

$614,880

Protein-crystal interactions in biomineralization

Co-investigatorCIHR2012Operating Grant - PA: Inst of Nutrition, Metabolism and Diabetes -Bridge Funding

Principal investigators: Hunter, Graeme K; Goldberg, Harvey A

Keywords: Atomic Force Microscopy; Biomineralization; Calcium Oxalate; Ectopic Calcification; Hydroxyapatite; Kidney Stones; Matrix Gla Protein; Molecular Dynamics; Osteocalcin; Osteopontin

$100,000

Self-assembly and dynamics in biomaterials and biological matter

Principal investigatorNSERC2009Discovery Grants Program - Accelerator Supplements

Principal investigators: Karttunen, Mikko

$120,000

Physics of biosensors and biocolloid transport in nature's own nanoenvironment

Principal investigatorNSERC2006Discovery Grants Program - Individual

Principal investigators: Karttunen, Mikko

$96,300

From CIHR, NSERC and SSHRC funding decisions: CIHR since 2008, NSERC since 1991 and SSHRC since 1998, including their latest published competition results.

Frequent collaborators

Chemistry
Biochemistry
Physics
Chemistry and Biochemistry
Anatomy and Cell Biology
Materials Science and Engineering

Co-authors at Western University, colored by department. Thicker lines mean more shared papers; select anyone to open their profile and their own map.

Masoud Jelokhani-Niaraki

Chemistry and Biochemistry

3 shared papers, latest 2026

Gilles Lajoie

Biochemistry

3 shared papers, latest 2011

Martin Grant

Physics

3 shared papers, latest 2013

Nikolas Provatas

Materials Science and Engineering

1 shared papers, latest 2013

Joaquin Ortega

Anatomy and Cell Biology

1 shared papers, latest 2021

Write to this professor

A short, specific email works best. This draft uses one of their recent papers; replace the parts in brackets with your own details before sending.

Applying for

Paper to mentionMention their NSERC grant from 2023

Subject: Prospective PhD student: computational chemistry Dear Professor Karttunen, My name is [your name], and I am a [your current degree or role] at [your institution]. I am applying for a PhD position starting in [term and year]. I read your paper "STIP1/HOP promotes the formation of cytotoxic α-synuclein oligomers." (2026), and it connects closely to my own work on [your research topic]. [One or two sentences on what you did and what you learned.] I also saw your NSERC-funded project "Computational Materials and Biomaterials Science" (2023), and I would be glad to contribute to work in that direction. Are you accepting new PhD students for [term and year]? I have attached my CV and transcripts, and I would be glad to talk at a time that suits you. Thank you for your time. Kind regards, [your name]

Mikko Karttunen

Research

Latest papers

Latest funding

STIP1/HOP promotes the formation of cytotoxic &#x3b1;-synuclein oligomers.

Molecular Dynamics Simulations of the Structural and Thermodynamic Properties of Poly(l&#x2011;lactic acid) in the Presence of Water.

Robust methods for the characterization of droplet behavior in molecular dynamics: from contact radius to contact angle.

Penetratin: Structure and Interactions with Lipid Membranes of Various Compositions.

Combination of Molecular Dynamics Simulations and Machine Learning Reveals Structural Characteristics of Stereochemistry-Specific Interdigitation of Synthetic Monomycoloyl Glycerol Analogs.

Atomic Layer Restructuring of Gold Surfaces by N-Heterocyclic Carbenes over Large Surface Areas.

Structure and pH Dependence of Membranolytic Mechanisms by Truncated Oxidized Phospholipids.

An Atomic-Scale Investigation of Liquid Crystal Orientation in Polar and Nonpolar Solvents.

From radiation dose to cellular dynamics: A discrete model for simulating cancer therapy.

A Molecular Dynamics Simulation Study of the Effects of &#x3b2;Gln114 Mutation on the Dynamic Behavior of the Catalytic Site of the Tryptophan Synthase.

Urgent Replacement of Sputtering Thin Film Deposition Instrumentation in Open User Facility

Computational Materials and Biomaterials Science

Computational chemistry as a tool to understanding molecular level processes and designing `bio-inspired' materials

Computational Materials and Biomaterials Science

Computational Materials and Biomaterials Science

Computational Materials and Biomaterials Science

Novel Salivary Peptides and Their Functions on Dental Caries

Protein-crystal interactions in biomineralization

Self-assembly and dynamics in biomaterials and biological matter

Physics of biosensors and biocolloid transport in nature's own nanoenvironment

Frequent collaborators

Masoud Jelokhani-Niaraki

Gilles Lajoie

Martin Grant

Nikolas Provatas

Joaquin Ortega

STIP1/HOP promotes the formation of cytotoxic α-synuclein oligomers.

Molecular Dynamics Simulations of the Structural and Thermodynamic Properties of Poly(l‑lactic acid) in the Presence of Water.

A Molecular Dynamics Simulation Study of the Effects of βGln114 Mutation on the Dynamic Behavior of the Catalytic Site of the Tryptophan Synthase.