Mikko Karttunen

Comp / Theor Chemistry & Physics @WesternUChem & @westernuPhysAst . Web: Research Gate:

[Mikko Karttunen @softsimu_info]

New paper: Learning glass transition temperatures via dimensionality reduction with data from computer simulations: Polymers as the pilot case. J. Chem. Phys. 161, 184902 (2024). Web: https://t.co/6piGbsPqLS

[Mikko Karttunen @softsimu_info]

Newish paper: "A Computational Investigation on Eumelanin-Drug Binding in Aqueous Solution", w/ Anupom Roy, Sepideh Soltani and Arto Urtti, Materials Advances 5, 5494-5513 (2024). Open access: https://t.co/3ANadotWFS

[Mikko Karttunen @softsimu_info]

New paper: "Non-Stokesian dynamics of magnetic helical nanoswimmers under confinement". With Alireza Fazeli, Vaibhav Thakore, and Tapio Ala-Nissila. Open access at PNAS Nexus: https://t.co/xhqIVpb1NL

[Mikko Karttunen @softsimu_info]

New paper: Partial wetting with multiphase many-body dissipative particle dynamics & data-driven discovery based on PINNs in J. Fluid. Mech. w/ Our own Elham Kiyani & M Kooshkbaghi, K Shukla, R Koneru, Z Li, L Bravo, A Ghoshal, G Karniadakis. Open access:
https://t.co/UyDM2SLGj1

[Mikko Karttunen @softsimu_info]

New paper: A Molecular Dynamics Simulation Study of the Effects of βGln114 Mutation on the Dynamic Behavior of the Catalytic Site of the Tryptophan Synthase. W/ our own Anupom Roy. J. Chem. Inf. Model. 64, 983 (2024)
Web: https://t.co/0ihPhgHoK7
Preprint: https://t.co/PUNKIEz0cm

[Mikko Karttunen @softsimu_info]

A Framework Based on Symbolic Regression Coupled with eXtended Physics-Informed Neural Networks for Gray-Box Learning of Equations of Motion from Data. w/ our own Elham Kiyani + Khemraj Shukla & George Em Karniadakis
https://t.co/nMWPauYWER
@westernuchem
@westernuPhysAst

[Mikko Karttunen @softsimu_info]

This appear a while ago in PRE (https://t.co/2X2NZ771RC), but here it is: "Effect of substrate heterogeneity and topology on epithelial tissue growth dynamics" with @AstromJan, Jan Westerholm & our own @MahmoodMazarei

[Piia Bartos [email protected] @PiiaBartos]

We are looking for a Postdoctoral Researcher/Project Researcher in the field of molecular modeling, with an emphasis on Molecular Dynamics (MD) simulations.

Is this you or someone you know? Feel free to share to your networks.

https://t.co/LXf5Rgskny

#compchem #drugdesign

[Mikko Karttunen @softsimu_info]

Our original paper about collective interactions in @NatureComms lead to a discussion. Check out the comment and our response.

[Cina Foroutan-Nejad 🇮🇷 🇵🇱 @CForoutanNejad]

Are collective interactions real? We believe the new Matter arising in @NatureComms proves our proposal. We just need to reinterpret EDA more carefully. Read our reply to the comment by @miquelsola and @fmbickelhaupt et al. from here.
https://t.co/n8VMRIAdoW

[Mikko Karttunen @softsimu_info]

New: "Effect of oxidation on POPC lipid bilayers: Anionic carboxyl group plays a major role"
Article (OA): https://t.co/ybukRbY9Bn
Movie: https://t.co/nD2QEaQqqx
More movies: https://t.co/UkpOnVvECD
W/ @jirasakwo Behnaz Bagheri & Phansiri Boonnoy
@westernuchem @westernuPhysAst

[Mikko Karttunen @softsimu_info]

Preprint: "Designing architectured ceramics for transient thermal applications using finite elements and deep learning".
W/ E. Kiyani, H. Sarvestani, H. Ravanbakhsh, R. Behbahani, B. Ashrafi, M. Rahmat. @westernuPhysAst
@westernuchem
@westernuScience
https://t.co/Q75bxarqVc

[Mikko Karttunen @softsimu_info]

New cover in Adv. Eng. Materials. A machine learning & FEM framework to predict thermo-mechanical responses of architectured high-performace ceramics. W/ B. Ashrafi, M. Rahmat, R. Behbahani, H. Ravanbakhsh, E. Kiyani https://t.co/PM87iy2Ck9
@westernuchem @westernuPhysAst

[Mikko Karttunen @softsimu_info]

New preprint:

A Framework Based on Symbolic Regression Coupled with eXtended Physics-Informed Neural Networks for Gray-Box Learning of Equations of Motion from Data, w/ Elham Kiyani, Khemraj Shukla, George Em Karniadakis
https://t.co/2egZLitJ8v
@westernuchem @westernuPhysAst

[Mikko Karttunen @softsimu_info]

Using Gromacs? Now it is your chance to have say on future development

[BioExcel CoE @BioExcelCoE]

Please take a few minutes to fill in our @GMX_TWEET user survey 2023 and help us better understand your needs, preferences, and identify ways to improve our support.

▶️Take the survey: https://t.co/a9lWY5irNq

[Mikko Karttunen @softsimu_info]

Crazy couple of weeks: Two PhDs and 1 MSc graduated! Congratulations to Sepideh, Mahmood and Carter!

[BioExcel CoE @BioExcelCoE]

📢Applications are open for the BioExcel Summer School on Biomolecular Simulations to take place 10-15 September 2023 in Sardinia.

For more information and registration➡️https://t.co/4JqVKhzhH4

[Mikko Karttunen @softsimu_info]

Does epithelial tissue growth show universality?
It appears no, see our new preprint: "Effect of substrate heterogeneity and topology on epithelial tissue growth dynamics" with @AstromJan , Jan Westerholm & our own @MahmoodMazarei
https://t.co/xO31pVLERg
#biophysics #softmatter

[Mikko Karttunen @softsimu_info]

This year's first cover :D

[Biophysical Journal @BiophysJ]

Read about the cover art for the newly released issue of Biophysical Journal on the BPS Blog: https://t.co/to7Mjb08lF @westernuPhysAst @westernuchem @softsimu_info @Cyberplasm @adreyesf

[Mikko Karttunen @softsimu_info]

Our recent @NatureComms paper on "strange new bonds" is featured in @ChemistryWorld

Paper: https://t.co/kwsJ3x5ijE

Feature: https://t.co/cGTqMxy7m0

@westernuchem @westernucambr @westernuPhysAst

[Cina Foroutan-Nejad 🇮🇷 🇵🇱 @CForoutanNejad]

Our recent article @shahin_s_h @ampendas @softsimu_info in @NatureComms on a new type of chemical bond is now reviewed in @ChemistryWorld by @Chemistry_Kat.
https://t.co/QL0wAdRyuZ @IOC_PAS @uniovi_info @UofT @WesternUnivers5 @CEITEC_Brno

[Mikko Karttunen @softsimu_info]

#bonding, collectively:

"Collective interactions among organometallics are exotic bonds hidden on lab shelves"
@NatureComms
https://t.co/1UPw2reIHi

@CForoutanNejad
@shahin_s_h
@ampendas
@UofT
@IOC_PAS
@CEITEC_Brno
@uniovi_info
@westernuchem @westernucambr @westernuPhysAst

[Cina Foroutan-Nejad 🇮🇷 🇵🇱 @CForoutanNejad]

What's the difference between t-BuLi and n-BuLi? Why the former bursts into fire but the latter is air stable? We found a new type of #bonding check our recent work in @NatureComms #compchem
@shahin_s_h @softsimu_info @ampendas
@UofT @IOC_PAS @CEITEC_Brno
https://t.co/wAmzJYE2QX