Search Results - "Antila, Hanne S"

Overlay databank unlocks data-driven analyses of biomolecules for all by Kiirikki, Anne M., Antila, Hanne S., Bort, Lara S., Buslaev, Pavel, Favela-Rosales, Fernando, Ferreira, Tiago Mendes, Fuchs, Patrick F. J., Garcia-Fandino, Rebeca, Gushchin, Ivan, Kav, Batuhan, Kučerka, Norbert, Kula, Patrik, Kurki, Milla, Kuzmin, Alexander, Lalitha, Anusha, Lolicato, Fabio, Madsen, Jesper J., Miettinen, Markus S., Mingham, Cedric, Monticelli, Luca, Nencini, Ricky, Nesterenko, Alexey M., Piggot, Thomas J., Piñeiro, Ángel, Reuter, Nathalie, Samantray, Suman, Suárez-Lestón, Fabián, Talandashti, Reza, Ollila, O. H. Samuli

“…Tools based on artificial intelligence (AI) are currently revolutionising many fields, yet their applications are often limited by the lack of suitable…”
Get full text

Structure of Polyelectrolyte Brushes on Polarizable Substrates by Yuan, Jiaxing, Antila, Hanne S, Luijten, Erik

“…Understanding the structural response of polyelectrolyte brushes to variation in both intrinsic and external properties is highly relevant for their…”
Get full text

Dielectric Modulation of Ion Transport near Interfaces by Antila, Hanne S, Luijten, Erik

“…Ion mobility and ionic conductance in nanodevices are known to deviate from bulk behavior, a phenomenon often attributed to surface effects. We demonstrate…”
Get full text

Role of Salt and Water in the Plasticization of PDAC/PSS Polyelectrolyte Assemblies by Zhang, Ran, Zhang, Yanpu, Antila, Hanne S, Lutkenhaus, Jodie L, Sammalkorpi, Maria

“…In this work, we investigate the effect of salt and water on plasticization and thermal properties of hydrated poly­(diallyldimethylammonium chloride) (PDAC)…”
Get full text

Dielectric Effects on Ion Transport in Polyelectrolyte Brushes by Yuan, Jiaxing, Antila, Hanne S, Luijten, Erik

“…Surface-grafted polyelectrolytes provide a versatile way to create functionalized interfaces and nanochannels with externally controllable properties…”
Get full text

Polyelectrolyte Decomplexation via Addition of Salt: Charge Correlation Driven Zipper by Antila, Hanne S, Sammalkorpi, Maria

“…We report the first atomic scale studies of polyelectrolyte decomplexation. The complex between DNA and polylysine is shown to destabilize and spontaneously…”
Get full text

Using Open Data to Rapidly Benchmark Biomolecular Simulations: Phospholipid Conformational Dynamics by Antila, Hanne S, M. Ferreira, Tiago, Ollila, O. H. Samuli, Miettinen, Markus S

“…Molecular dynamics (MD) simulations are widely used to monitor time-resolved motions of biomacromolecules, although it often remains unknown how closely the…”
Get full text

Chemistry specificity of DNA-polycation complex salt response: a simulation study of DNA, polylysine and polyethyleneimine by Antila, Hanne S, Härkönen, Marc, Sammalkorpi, Maria

“…In this work, the chemistry specific stability determining factors of DNA-polycation complexes are examined by performing all-atom molecular dynamics…”
Get more information

Rotational decoupling between the hydrophilic and hydrophobic regions in lipid membranes by Antila, Hanne S., Wurl, Anika, Ollila, O.H. Samuli, Miettinen, Markus S., Ferreira, Tiago M.

“…Cells use homeostatic mechanisms to ensure an optimal composition of distinct types of lipids in cellular membranes. The hydrophilic region of biological lipid…”
Get full text

Evaluating Polarizable Biomembrane Simulations against Experiments by Antila, Hanne S., Dixit, Sneha, Kav, Batuhan, Madsen, Jesper J., Miettinen, Markus S., Ollila, O. H. Samuli

“…Owing to the increase of available computational capabilities and the potential for providing a more accurate description, polarizable molecular dynamics force…”
Get full text

On combining Thole's induced point dipole model with fixed charge distributions in molecular mechanics force fields by Antila, Hanne S., Salonen, Emppu

“…The Thole induced point dipole model is combined with three different point charge fitting methods, Merz–Kollman (MK), charges from electrostatic potentials…”
Get full text

Ewald Electrostatics for Mixtures of Point and Continuous Line Charges by Antila, Hanne S, Tassel, Paul R. Van, Sammalkorpi, Maria

“…Many charged macro- or supramolecular systems, such as DNA, are approximately rod-shaped and, to the lowest order, may be treated as continuous line charges…”
Get full text

Polarizable force fields by Antila, Hanne S, Salonen, Emppu

“…This chapter provides an overview of the most common methods for including an explicit description of electronic polarization in molecular mechanics force…”
Get more information

An automated force field optimization tool for high-fidelity lipid models by Antila, Hanne S., Miettinen, Markus S.

Get full text

Data-Driven Development of Lipid Force Fields for Molecular Dynamics Simulations by Antila, Hanne S., Miettinen, Markus S.

Get full text

Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks by Antila, Hanne S., Kav, Batuhan, Miettinen, Markus S., Martinez-Seara, Hector, Jungwirth, Pavel, Ollila, O. H. Samuli

“…Molecular simulations of biological membranes and proxies thereof are entering a new era characterized by several key aspects. Progress starts with the…”
Get full text

On combining T hole's induced point dipole model with fixed charge distributions in molecular mechanics force fields by Antila, Hanne S., Salonen, Emppu

“…The Thole induced point dipole model is combined with three different point charge fitting methods, Merz–Kollman (MK), charges from electrostatic potentials…”
Get full text

Dielectric modulation of ion transport near interfaces by Antila, Hanne S, Luijten, Erik

“…Phys. Rev. Lett. 120, 135501 (2018) Ion mobility and ionic conductance in nanodevices are known to deviate from bulk behavior, a phenomenon often attributed to…”
Get full text

Decoupling of dipolar and hydrophobic motions in biological membranes by Antila, Hanne S, Wurl, Anika, Ollila, O. H. Samuli, Miettinen, Markus S, Ferreira, Tiago M

“…Cells use homeostatic mechanisms to maintain an optimal composition of distinct types of phospholipids in cellular membranes. The hydrophilic dipolar layer at…”
Get full text