Results 41 to 50 of about 621,380 (345)

Kinetic distance and kinetic maps from molecular dynamics simulation [PDF]

, 2015
Characterizing macromolecular kinetics from molecular dynamics (MD) simulations requires a distance metric that can distinguish slowly-interconverting states.
Bittracher A., Bowman G. R., Cecilia Clementi, Frank Noé, Nadler B., Trendelkamp-Schroer B.   +5 more
core   +2 more sources

Redox‐dependent binding and conformational equilibria govern the fluorescence decay of NAD(P)H in living cells

FEBS Letters, EarlyView.
In this work, we reveal how different enzyme binding configurations influence the fluorescence decay of NAD(P)H in live cells using time‐resolved anisotropy imaging and fluorescence lifetime imaging microscopy (FLIM). Mathematical modelling shows that the redox states of the NAD and NADP pools govern these configurations, shaping their fluorescence ...
Thomas S. Blacker, Nimit Mistry, Nicoletta Plotegher, Elizabeth R. Westbrook, Michael D. E. Sewell, John Carroll, Gyorgy Szabadkai, Angus J. Bain, Michael R. Duchen   +8 more
wiley   +1 more source

Molecular Dynamics Simulation of Collisions between Hydrogen and Graphite [PDF]

, 2006
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of hydrogen and ...
Ito, A., Nakamura, H.
core   +1 more source

Microbial exopolysaccharide production by polyextremophiles in the adaptation to multiple extremes

FEBS Letters, EarlyView.
Polyextremophiles are microorganisms that endure multiple extreme conditions by various adaptation strategies that also include the production of exopolysaccharides (EPSs). This review provides an integrated perspective on EPS biosynthesis, function, and regulation in these organisms, emphasizing their critical role in survival and highlighting their ...
Tracey M Gloster, Ebru Toksoy Öner
wiley   +1 more source

Computational prediction of L_{3} EXAFS spectra of gold nanoparticles from classical molecular dynamics simulations

, 2011
We present a computational approach for the simulation of extended x-ray absorption fine structure (EXAFS) spectra of nanoparticles directly from molecular dynamics simulations without fitting any of the structural parameters of the nanoparticle to ...
Comaschi, Tatiana, Price, Stephen W.T., Roscioni, Otello Maria, Russell, Andrea E., Skylaris, Chris-Kriton, Zonias, Nicholas   +5 more
core   +1 more source

Computer simulation of liquid crystals [PDF]

, 2005
A review is presented of molecular and mesoscopic computer simulations of liquid crystalline systems. Molecular simulation approaches applied to such systems are described and the key findings for bulk phase behaviour are reported.
Care, C. M., Cleaver, D. J.
core   +1 more source

A large‐scale retrospective study in metastatic breast cancer patients using circulating tumour DNA and machine learning to predict treatment outcome and progression‐free survival

Molecular Oncology, EarlyView.
There is an unmet need in metastatic breast cancer patients to monitor therapy response in real time. In this study, we show how a noninvasive and affordable strategy based on sequencing of plasma samples with longitudinal tracking of tumour fraction paired with a statistical model provides valuable information on treatment response in advance of the ...
Emma J. Beddowes, Mario Ortega Duran, Solon Karapanagiotis, Alistair Martin, Meiling Gao, Riccardo Masina, Ramona Woitek, James Tanner, Fleur Tippin, Justine Kane, Jonathan Lay, Anja Brouwer, Stephen‐John Sammut, Suet‐Feung Chin, Davina Gale, Dana W. Y. Tsui, Sarah‐Jane Dawson, Nitzan Rosenfeld, Maurizio Callari, Oscar M. Rueda, Carlos Caldas   +20 more
wiley   +1 more source

Quinoline- and Isoindoline-Integrated Polycyclic Compounds as Antioxidant, and Antidiabetic Agents Targeting the Dual Inhibition of α-Glycosidase and α-Amylase Enzymes

Pharmaceuticals, 2023
Novel analogs of quinoline and isoindoline containing various heterocycles, such as tetrazole, triazole, pyrazole, and pyridine, were synthesized and characterized using FT-IR, NMR, and mass spectroscopy, and their antioxidant and antidiabetic activities
Mohammed Al-Ghorbani, Osama Alharbi, Abdel-Basit Al-Odayni, Naaser A. Y. Abduh   +3 more
doaj   +1 more source

Nonequilibrium molecular dynamics simulation of rapid directional solidification

, 2000
We present the results of non-equilibrium molecular dynamics simulations for the growth of a solid binary alloy from its liquid phase. The regime of high pulling velocities, $V$, for which there is a progressive transition from solute segregation to ...
A. A. Wheeler, A. Karma, A. Karma, B. Billia, C. F. Richardson, D. Beeman, D. Frenkel, D. K. Chokappa, F. Ercolessi, F. F. Abraham, Franck Celestini, J. S. Rowlinson, J. W. Cahn, Jean-Marc Debierre, K. Kassner, K. W. Jacobsen, M. J. Aziz, M. J. P. Nijmeijer, M. R. Hitchcock, M. S. Daw, N. A. Ahmad, P. Z. Coura, R. F. Wood, R. F. Wood, R. F. Wood, X. Cottin   +25 more
core   +2 more sources

Molecular Dynamics Simulations of Poly(dimethylsiloxane) Elasticity [PDF]

, 2018
Cross-linked polymers have unique and advantageous properties due to the infinite elastic chains. Poly(dimethylsiloxane) (PDMS) belongs into a group of non-toxic, relatively inert and highly elastic polymers (elastomers).
Jakoubková J., Kalvoda L.
core   +1 more source