Structure of POPC lipid bilayers in OPLS3e force field

Autor: Milla Kurki, Antti Poso, Piia Bartos, Markus S. Miettinen

Publikováno v: Journal of Chemical Information and Modeling

It is crucial for molecular dynamics simulations of biomembranes that the force field parameters give a realistic model of the membrane behavior. In this study, we examined the OPLS3e force field for the carbon–hydrogen order parameters SCH of POPC

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50ddb9f83e9f68bbc25bdb1254aef2c7
https://doi.org/10.26434/chemrxiv-2022-m89bg

Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks

Autor: Hanne S. Antila, Batuhan Kav, Markus S. Miettinen, Hector Martinez-Seara, Pavel Jungwirth, O. H. Samuli Ollila

Publikováno v: Journal of Physical Chemistry B
The Journal of Physical Chemistry B
ChemRxiv : the Preprint Server for Chemistry

Molecular simulations of biological membranes and proxies thereof are entering a new era characterized by several key aspects. Progress starts with the realization that the outcome of the simulations can only be as good as the underlying force field,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bab48df2d7b827b0d4658573293c61f0
http://hdl.handle.net/10138/354440

Strong Coupling and Nonextensive Thermodynamics

Autor: Rodrigo de Miguel, J. Miguel Rubi

Publikováno v: Entropy, Vol 22, Iss 975, p 975 (2020)
Entropy
Volume 22
Issue 9
Dipòsit Digital de la UB
Universidad de Barcelona

We propose a Hamiltonian-based approach to the nonextensive thermodynamics of small systems, where small is a relative term comparing the size of the system to the size of the effective interaction region around it. We show that the effective Hamilto

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec5815b8e64f7d18d7b10169968ed866
https://www.mdpi.com/1099-4300/22/9/975

Structure, hydration, and chloride ingress in C-S-H: Insight from DFT calculations

Autor: Ingeborg-Helene Svenum, Ole Swang, Daniel Höche, Inga Gudem Ringdalen, Francesca Lønstad Bleken, Jesper Friis

Publikováno v: Cement and Concrete Research
Svenum, I.; Ringdalen, I.; Bleken, F.; Friis, J.; Höche, D.; Swang, O.: Structure, hydration, and chloride ingress in C-S-H: Insight from DFT calculations. In: Cement and Concrete Research : an International Journal . Vol. 129 (2020) 105965. (DOI: /10.1016/j.cemconres.2019.105965)

The structure of Calcium-Silicate-Hydrate (C-S-H) and the effect of variations in its water content have been investigated using density functional theory (DFT) calculations. Trends for calculated densities as a function of hydration are in good agre

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::820a91efb264850765f458c0369a356a

Gibbs thermodynamics and surface properties at the nanoscale

Autor: J. Miguel Rubi, Rodrigo de Miguel

Publikováno v: Journal of Chemical Physics

Gibbs's classical thermodynamic framework approximates systems as infinitely large phases separated by infinitely thin surfaces. The range of validity of this classical framework naturally comes under scrutiny as we become interested in the propertie

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3eaa85ee4232d3b24d63685f8b475e24
https://doi.org/10.1063/5.0072533