Results 51 to 60 of about 3,305,998 (232)

Integrating mass spectrometry with MD simulations reveals the role of lipids in Na+/H+ antiporters

Nature Communications, 2017
Na+/H+antiporters transport sodium or lithium ions across the membrane in exchange for protons. Here the authors combine ion mobility mass spectrometry and molecular dynamics simulations to uncover a facilitating role for lipids in the transport ...
Michael Landreh, Erik G. Marklund, Povilas Uzdavinys, Matteo T. Degiacomi, Mathieu Coincon, Joseph Gault, Kallol Gupta, Idlir Liko, Justin L. P. Benesch, David Drew, Carol V. Robinson   +10 more
doaj   +1 more source

Theoretical Simulation of Red Cell Sickling Upon Deoxygenation Based on the Physical Chemistry of Sickle Hemoglobin Fiber Formation.

Journal of Physical Chemistry B, 2018
The polymerization of the mutant hemoglobin S upon deoxygenation to form fibers in red blood cells of patients suffering from sickle-cell anemia results in changes in cell shape and rigidity, also known as sickling, which underlie the pathology of the ...
Emily B. Dunkelberger, B. Metaferia, Troy Cellmer, E. Henry   +3 more
semanticscholar   +1 more source

Differentiable quantum computational chemistry with PennyLane [PDF]

arXiv, 2021
This work describes the theoretical foundation for all quantum chemistry functionality in PennyLane, a quantum computing software library specializing in quantum differentiable programming. We provide an overview of fundamental concepts in quantum chemistry, including the basic principles of the Hartree-Fock method.
arxiv  

A reversible numerical integrator of the isokinetic equations of motion [PDF]

Theoretical Chemistry Accounts, 137:140 (2018), 2017
An explicit second-order numerical method to integrate the isokinetic equations of motion is derived by fitting circular arcs through every three consecutive points of the discretized trajectory, so that the tangent and the curvature satisfy the equations exactly at every central point.
arxiv   +1 more source

UnidecNMR: automatic peak detection for NMR spectra in 1-4 dimensions

Nature Communications
To extract information from NMR experiments, users need to identify the number of resonances in the spectrum, together with characteristic features such as chemical shifts and intensities.
Charles Buchanan, Gogulan Karunanithy, Olga Tkachenko, Michael Barber, Michael T. Marty, Timothy J. Nott, Christina Redfield, Andrew J. Baldwin   +7 more
doaj   +1 more source

Tiny Rare-Earth Fluoride Nanoparticles Activate Tumour Cell Growth via Electrical Polar Interactions

Nanoscale Research Letters, 2018
Localised extracellular interactions between nanoparticles and transmembrane signal receptors may well activate cancer cell growth. Herein, tiny LaF3 and PrF3 nanoparticles in DMEM+FBS suspensions stimulated tumour cell growth in three different human ...
Vadim V. Semashko, Maksim S. Pudovkin, Alkiviadis-Constantinos Cefalas, Pavel V. Zelenikhin, Vassilios E. Gavriil, Alexei S. Nizamutdinov, Zoe Kollia, Angelo Ferraro, Evangelia Sarantopoulou   +8 more
doaj   +1 more source

Welcome to European Journal of Chemistry [PDF]

, 2010
On behalf of the editorial team, welcome to European Journal of Chemistry. European Journal of Chemistry is a recently established journal publishing original research papers, reviews and technical notes on the topics of Analytical Chemistry, Inorganic ...
Arslan, Hakan
core   +1 more source

Sensing the structural and conformational properties of single-stranded nucleic acids using electrometry and molecular simulations

Scientific Reports
Inferring the 3D structure and conformation of disordered biomolecules, e.g., single stranded nucleic acids (ssNAs), remains challenging due to their conformational heterogeneity in solution.
Rowan Walker-Gibbons, Xin Zhu, Ali Behjatian, Timothy J. D. Bennett, Madhavi Krishnan   +4 more
doaj   +1 more source

Understanding polaritonic chemistry from ab initio quantum electrodynamics [PDF]

arXiv, 2022
In this review we present the theoretical foundations and first principles frameworks to describe quantum matter within quantum electrodynamics (QED) in the low-energy regime. Having a rigorous and fully quantized description of interacting photons, electrons and nuclei/ions, from weak to strong light-matter coupling regimes, is pivotal for a detailed ...
arxiv  

Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267] [PDF]

Theoretical Chemistry Accounts 115, 330-333 (2006), 2005
We demonstrate that a minor modification of the extrapolation proposed by Jensen [(2005): Theor Chem Acc 113:267] yields very reliable estimates of the Hartree-Fock limit in conjunction with correlation consistent basis sets. Specifically, a two-point extrapolation of the form $E_{HF,L}=E_{HF,\infty}+A(L+1)\exp(-9\sqrt{L})$ yields HF limits $E_{HF ...
arxiv   +1 more source