Effect of Methylation on Local Mechanics and Hydration Structure of DNA.
Sign Up to like & getrecommendations! Published in 2018 at "Biophysical journal"
DOI: 10.1016/j.bpj.2018.03.022
Abstract: Cytosine methylation affects mechanical properties of DNA and potentially alters the hydration fingerprint for recognition by proteins. The atomistic origin for these effects is not well understood, and we address this via all-atom molecular dynamics… read more here.
Keywords: hydration structure; methylation; effect; mechanics ... See more keywords
Influence of protein crowder size on hydration structure and dynamics in macromolecular crowding
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.01.012
Abstract: Abstract We investigate the effects of protein crowder sizes on hydration structure and dynamics in macromolecular crowded systems by all-atom MD simulations. The crowded systems consisting of only small proteins showed larger total surface areas… read more here.
Keywords: protein crowder; dynamics macromolecular; structure dynamics; crowder ... See more keywords
Hydration Structure and Dynamics of Inhibitor-Bound HIV-1 Protease.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00097
Abstract: Water is essential in many biological processes, and the hydration structure plays a critical role in facilitating protein folding, dynamics, and ligand binding. A variety of biophysical spectroscopic techniques have been used to probe the… read more here.
Keywords: hiv protease; water; hydration structure; hydration ... See more keywords
Hydration Structure of Brookite TiO2 (210)
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b05524
Abstract: The interface of TiO2 and water has been heavily researched due to the photocatalytical capabilities of this system. Whereas the majority of existing work has targeted the rutile and anatase phases of TiO2, much less… read more here.
Keywords: brookite tio2; hydration structure; surface; structure brookite ... See more keywords
Hydration structure of osmolyte TMAO: concentration/pressure-induced response
Sign Up to like & getrecommendations! Published in 2017 at "New Journal of Chemistry"
DOI: 10.1039/c6nj03296f
Abstract: Despite the well-known fact that the natural osmolyte trimethylamine-N-oxide (TMAO) is able to prevent protein denaturation and to stabilize the folded state of proteins in living cells under abiotic stress, much of its molecular mechanism… read more here.
Keywords: hydration structure; concentration pressure; hydration; osmolyte ... See more keywords
Hydration of NH_{4}^{+} in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics.
Sign Up to like & getrecommendations! Published in 2020 at "Physical review letters"
DOI: 10.1103/physrevlett.125.106001
Abstract: Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH_{4}^{+}) is an exemplar system that has received attention for decades because of… read more here.
Keywords: water; hydration structure; bifurcated hydrogen; hydration ... See more keywords
Hydration Structure and Dynamics of the Favipiravir Antiviral Drug: A Molecular Modelling Approach
Sign Up to like & getrecommendations! Published in 2020 at "Bulletin of the Chemical Society of Japan"
DOI: 10.1246/bcsj.20200163
Abstract: The hydration structure of the Favipiravir antiviral drug, at infinite dilution in water, was investigated by employing a systematic molecular modelling approach. An effective interaction potential... read more here.
Keywords: antiviral drug; modelling approach; favipiravir antiviral; molecular modelling ... See more keywords