Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration, and structural properties. - Michael Patra; Mikko Karttunen (J. Comput. Chem., 2004)

Long-range interactions and parallel scalability in molecular simulations. - Michael Patra; Marja T. Hyvönen; Emma Falck; Mohsen Sabouri-Ghomi; Ilpo Vattulainen; Mikko Karttunen (Comput. Phys. Commun., 2007)

Assessing the Nature of Lipid Raft Membranes. - Perttu S. Niemelä; Samuli Ollila; Marja T. Hyvönen; Mikko Karttunen; Ilpo Vattulainen (PLoS Comput. Biol., 2007)

Role of Lipids in Spheroidal High Density Lipoproteins. - Timo Vuorela; Andrea Catte; Perttu S. Niemelä; Anette Hall; Marja T. Hyvönen; Siewert J. Marrink; Mikko Karttunen; Ilpo Vattulainen (PLoS Comput. Biol., 2010)

A molecular dynamics implementation of the 3D Mercedes-Benz water model. - Teemu Hynninen; Cristiano L. Dias; A. Mkrtchyan; Vili Heinonen; Mikko Karttunen; Adam S. Foster; Tapio Ala-Nissila (Comput. Phys. Commun., 2012)

CellSim3D: GPU accelerated software for simulations of cellular growth and division in three dimensions. - Pranav Madhikar; Jan Åström; Jan Westerholm; Mikko Karttunen (Comput. Phys. Commun., 2018)

Self-Assembly of Phosphocholine Derivatives Using the ELBA Coarse-Grained Model: Micelles, Bicelles, and Reverse Micelles. - Rafael Maglia de Souza; R. H. Ratochinski; Mikko Karttunen; Luis Gustavo Dias (J. Chem. Inf. Model., 2020)

Molecular Dynamics Simulations of Polymer-Ionic Liquid (1-Ethyl-3-methylimidazolium Tetracyanoborate) Ternary Electrolyte for Sodium and Potassium Ion Batteries. - Rafael Maglia de Souza; Leonardo José Amaral de Siqueira; Mikko Karttunen; Luis Gustavo Dias (J. Chem. Inf. Model., 2020)

Fine-Tuning the Polarizable CL&Pol Force Field for the Deep Eutectic Solvent Ethaline. - Rafael Maglia de Souza; Mikko Karttunen; Mauro Carlos Costa Ribeiro (J. Chem. Inf. Model., 2021)

Machine Learning-Driven Process of Alumina Ceramics Laser Machining. - Razyeh Behbahani; Hamidreza Yazdani Sarvestani; Erfan Fatehi; Elham Kiyani; Behnam Ashrafi; Mikko Karttunen; Meysam Rahmat (CoRR, 2022)

Multiscale Computational Study of the Conformation of the Full-Length Intrinsically Disordered Protein MeCP2. - Cecilia Chávez-García; Jérôme Hénin; Mikko Karttunen (J. Chem. Inf. Model., 2022)

Highly Similar Sequence and Structure Yet Different Biophysical Behavior: A Computational Study of Two Triosephosphate Isomerases. - Cecilia Chávez-García; Mikko Karttunen (J. Chem. Inf. Model., 2022)

A Framework Based on Symbolic Regression Coupled with eXtended Physics-Informed Neural Networks for Gray-Box Learning of Equations of Motion from Data. - Elham Kiyani; Khemraj Shukla; George Em Karniadakis; Mikko Karttunen (CoRR, 2023)

Designing architectured ceramics for transient thermal applications using finite element and deep learning. - Elham Kiyani; Hamidreza Yazdani Sarvestani; Hossein Ravanbakhsh; Razyeh Behbahani; Behnam Ashrafi; Meysam Rahmat; Mikko Karttunen (CoRR, 2023)

Characterization of partial wetting by CMAS droplets using multiphase many-body dissipative particle dynamics and data-driven discovery based on PINNs. - Elham Kiyani; Mahdi Kooshkbaghi; Khemraj Shukla; Rahul Babu Koneru; Zhen Li 003; Luis Bravo; Anindya Ghoshal; George Em Karniadakis; Mikko Karttunen (CoRR, 2023)

A Molecular Dynamics Simulation Study of the Effects of βGln114 Mutation on the Dynamic Behavior of the Catalytic Site of the Tryptophan Synthase. - Anupom Roy; Mikko Karttunen (J. Chem. Inf. Model., 2024)

Machine learning-optimized stochastic Voronoi lattices for enhanced mechanical performance. - Michael Thompson; Hamidreza Yazdani Sarvestani; Ahmad Sohrabi-Kashani; Elham Kiyani; Enzo Filippi; Derek Aranguren van Egmond; Meysam Rahmat; Behnam Ashrafi; Mikko Karttunen (Eng. Appl. Artif. Intell., 2025)

Combination of Molecular Dynamics Simulations and Machine Learning Reveals Structural Characteristics of Stereochemistry-Specific Interdigitation of Synthetic Monomycoloyl Glycerol Analogs. - Suvi Heinonen; Artturi Koivuniemi; Matthew Davies; Mikko Karttunen; Camilla Foged; Alex Bunker (J. Chem. Inf. Model., 2025)