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