RNA structural dynamics as captured by molecular simulations: a comprehensive overview

J Sponer, G Bussi, M Krepl, P Banáš, S Bottaro… - Chemical …, 2018 - ACS Publications
With both catalytic and genetic functions, ribonucleic acid (RNA) is perhaps the most
pluripotent chemical species in molecular biology, and its functions are intimately linked to …

Specific ion effects at the air/water interface

P Jungwirth, DJ Tobias - Chemical reviews, 2006 - ACS Publications
Aqueous ion-containing interfaces are ubiquitous and play a key role in a plethora of
physical, chemical, atmospheric, and biological processes, from which we mention just a few …

[PDF][PDF] Deconstruction of high-density polyethylene into liquid hydrocarbon fuels and lubricants by hydrogenolysis over Ru catalyst

C Jia, S Xie, W Zhang, NN Intan, J Sampath… - Chem Catalysis, 2021 - cell.com
Polyethylene (PE) is the most popular plastic globally, and the widespread use of plastics
has created severe environmental issues. High energy consumption in the current process …

Ions at the air/water interface

P Jungwirth, DJ Tobias - The Journal of Physical Chemistry B, 2002 - ACS Publications
We present results from theoretical studies of aqueous ionic solvation of alkali halides aimed
at developing a microscopic description of structure and dynamics at the interface between …

Role of water in electron-initiated processes and radical chemistry: Issues and scientific advances

BC Garrett, DA Dixon, DM Camaioni… - Chemical …, 2004 - ACS Publications
An understanding of electron-initiated processes in aqueous systems and the subsequent
radical chemistry these processes induce is significant in such diverse fields as waste …

Experiments and simulations of ion-enhanced interfacial chemistry on aqueous NaCl aerosols

EM Knipping, MJ Lakin, KL Foster, P Jungwirth… - Science, 2000 - science.org
A combination of experimental, molecular dynamics, and kinetics modeling studies is
applied to a system of concentrated aqueous sodium chloride particles suspended in air at …

Molecular structure of salt solutions: A new view of the interface with implications for heterogeneous atmospheric chemistry

P Jungwirth, DJ Tobias - The Journal of Physical Chemistry B, 2001 - ACS Publications
Most salts raise the surface tension of water. Interpretation of this phenomenon via the Gibbs
adsorption equation has led to the commonly held belief that the ions are repelled from the …

Ab initio studies of cyclic water clusters (H2O) n, n= 1–6. I. Optimal structures and vibrational spectra

SS Xantheas, TH Dunning - The Journal of chemical physics, 1993 - pubs.aip.org
The optimal structures and harmonic vibrational frequencies of cyclic water clusters,(H20)
n'have been determined at the Hartree-Fock (for n= 2-6) and second order perturbation …

Molecular mechanisms of ion-specific effects on proteins

KB Rembert, J Paterová, J Heyda, C Hilty… - Journal of the …, 2012 - ACS Publications
The specific binding sites of Hofmeister ions with an uncharged 600-residue elastin-like
polypeptide,(VPGVG) 120, were elucidated using a combination of NMR and …

Ion solvation thermodynamics from simulation with a polarizable force field

A Grossfield, P Ren, JW Ponder - Journal of the American …, 2003 - ACS Publications
Thermodynamic measurements of the solvation of salts and electrolytes are relatively
straightforward, but it is not possible to separate total solvation free energies into distinct …