Deep learning for computational chemistry
The rise and fall of artificial neural networks is well documented in the scientific literature of
both computer science and computational chemistry. Yet almost two decades later, we are …
both computer science and computational chemistry. Yet almost two decades later, we are …
Water-mediated ion pairing: Occurrence and relevance
We present an overview of the studies of ion pairing in aqueous media of the past decade. In
these studies, interactions between ions, and between ions and water, are investigated with …
these studies, interactions between ions, and between ions and water, are investigated with …
A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl−, and SO42− in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions
In this work, a force field for several ions in water is proposed. In particular, we consider the
cations Li+, Na+, K+, Mg 2+, and Ca 2+ and the anions Cl− and SO 4 2−. These ions were …
cations Li+, Na+, K+, Mg 2+, and Ca 2+ and the anions Cl− and SO 4 2−. These ions were …
Scaled charges for ions: An improvement but not the final word for modeling electrolytes in water
In this work, we discuss the use of scaled charges when developing force fields for NaCl in
water. We shall develop force fields for Na+ and Cl− using the following values for the …
water. We shall develop force fields for Na+ and Cl− using the following values for the …
The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+
In this work, an extension of the Madrid-2019 force field is presented. We have added the
cations Rb+ and Cs+ and the anions F−, Br−, and I−. These ions were the remaining alkaline …
cations Rb+ and Cs+ and the anions F−, Br−, and I−. These ions were the remaining alkaline …
[HTML][HTML] A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization
E Duboue-Dijon, M Javanainen, P Delcroix… - The Journal of …, 2020 - pubs.aip.org
Molecular simulations can elucidate atomistic-level mechanisms of key biological
processes, which are often hardly accessible to experiment. However, the results of the …
processes, which are often hardly accessible to experiment. However, the results of the …
Computation of electrical conductivities of aqueous electrolyte solutions: Two surfaces, one property
S Blazquez, JLF Abascal, J Lagerweij… - Journal of chemical …, 2023 - ACS Publications
In this work, we computed electrical conductivities under ambient conditions of aqueous
NaCl and KCl solutions by using the Einstein–Helfand equation. Common force fields …
NaCl and KCl solutions by using the Einstein–Helfand equation. Common force fields …
Lipid shape and packing are key for optimal design of pH-sensitive mRNA lipid nanoparticles
G Tesei, YW Hsiao, A Dabkowska… - Proceedings of the …, 2024 - National Acad Sciences
The ionizable-lipid component of RNA-containing nanoparticles controls the pH-dependent
behavior necessary for an efficient delivery of the cargo—the so-called endosomal escape …
behavior necessary for an efficient delivery of the cargo—the so-called endosomal escape …
A Nanoconfined Water–Ion Coordination Network for Flexible Energy‐Dissipation Devices
Water–ion interaction in a nanoconfined environment that deeply constrains spatial
freedoms of local atomistic motion with unconventional coupling mechanisms beyond that in …
freedoms of local atomistic motion with unconventional coupling mechanisms beyond that in …
Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route
The solubility of NaCl in water is evaluated by using three force field models: Joung–
Cheatham for NaCl dissolved in two different water models (SPC/E and TIP4P/2005) and …
Cheatham for NaCl dissolved in two different water models (SPC/E and TIP4P/2005) and …