Publication
Rationalising the retro‐Diels‐Alder fragmentation pattern of viscutins using electrospray interface‐tandem mass spectrometry coupled to theoretical modelling
Moyo, Babra, Yolanda Novokoza, Nikita Tawanda Tavengwa, Nikolai Kuhnert, Kevin Lobb, Ntakadzeni Edwin Madala. 2023. Rationalising the retro‐...
Publication
Atomistic Insight into Orthoborate-Based Ionic Liquids: Force Field Development and Evaluation
YL Wang, FU Shah, S Glavatskih, ON Antzutkin and A Laaksonen. 2014. Atomistic Insight into Orthoborate-Based Ionic Liquids: Force Field Deve...
Publication
Induced Ice Melting by the Snow Flea Antifreeze Protein from Molecular Dynamics Simulations
Todde, Guido, Christopher Whitman, Sven Hovmöller, and Aatto Laaksonen. 2014. Induced Ice Melting by the Snow Flea Antifreeze Protein from M...
Publication
A Coarse-Grained Simulation Study of the Structures, Energetics, and Dynamics of Linear and Circular DNA with Its Ions
Naômé, Aymeric, Aatto Laaksonen, and Daniel P. Vercauteren. 2015. A Coarse-Grained Simulation Study of the Structures, Energetics, and Dynam...
Publication
Combining MD Simulations and NMR Spectroscopy for Molecular Insight and Methodological Synergy: The Integrated MD-NMR Method
Mocci, Francesca, and Aatto Laaksonen. 2015. Combining MD Simulations and NMR Spectroscopy for Molecular Insight and Methodological Synergy:...
Publication
Understanding the Thermal Decomposition Mechanism of a Halogen-Free Chelated Orthoborate-Based Ionic Liquid: A Combined Computational and Experimental Study
Golets, Mikhail, Manishkumar R Shimpi, Yong-Lei Wang, Oleg N Antzutkin, Sergei Glavatskih, and Aatto Laaksonen. 2016. Understanding the Ther...
Publication
Multiscale Design of Coarse-Grained Elastic Network-Based Potentials for the μ Opioid Receptor
Fossépré, Mathieu, Laurence Leherte, Aatto Laaksonen, and Daniel P Vercauteren. 2016. Multiscale Design of Coarse-Grained Elastic Network-Ba...