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: doi.org/10.1063/5.0229…
English
Mikko Karttunen
9K posts
Mikko Karttunen
@softsimu_info
Comp / Theor Chemistry & Physics @WesternUChem & @westernuPhysAst . Web: https://t.co/WPqH8CgGG1 Research Gate: https://t.co/4QfwTsC2lB…
Canada Katılım Eylül 2009
1.3K Takip Edilen1.3K Takipçiler
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: doi.org/10.1039/D4MA00…
English
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: doi.org/10.1093/pnasne…
English
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:
doi.org/10.1017/jfm.20…
English
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: doi.org/10.1021/acs.jc…
Preprint: doi.org/10.26434/chemr…
English
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
doi.org/10.1016/j.cma.…
@westernuchem
@westernuPhysAst
English
This appear a while ago in PRE (dx.doi.org/10.1103/PhysRe…), but here it is: "Effect of substrate heterogeneity and topology on epithelial tissue growth dynamics" with @AstromJan, Jan Westerholm & our own @MahmoodMazarei
English
Mikko Karttunen retweetledi
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.
uef.varbi.com/en/what:job/jo…
#compchem #drugdesign
English
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. rdcu.be/dfUWX
English
New: "Effect of oxidation on POPC lipid bilayers: Anionic carboxyl group plays a major role"
Article (OA): lnkd.in/eydsuKjf
Movie: lnkd.in/egNBnqFH
More movies: lnkd.in/en29vQF6
W/ @jirasakwo Behnaz Bagheri & Phansiri Boonnoy
@westernuchem @westernuPhysAst
English
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
doi.org/10.48550/arXiv…
English
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 doi.org/10.1002/adem.2…
@westernuchem @westernuPhysAst
English
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
doi.org/10.48550/arXiv…
@westernuchem @westernuPhysAst
English
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: bit.ly/42C0ikR
English
Crazy couple of weeks: Two PhDs and 1 MSc graduated! Congratulations to Sepideh, Mahmood and Carter!
English
Mikko Karttunen retweetledi
📢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➡️bit.ly/3nEwMeD
English
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
arxiv.org/abs/2303.10850
#biophysics #softmatter
English
Our recent @NatureComms paper on "strange new bonds" is featured in @ChemistryWorld
Paper: doi.org/10.1038/s41467…
Feature: chemistryworld.com/news/strange-n…
@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. chemistryworld.com/news/strange-n… @IOC_PAS @uniovi_info @UofT @WesternUnivers5 @CEITEC_Brno
English
#bonding, collectively:
"Collective interactions among organometallics are exotic bonds hidden on lab shelves"
@NatureComms
rdcu.be/cLDYG
@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 rdcu.be/cLDYG
English