Results 41 to 50 of about 9,913,960 (313)

Capturing chemical intuition in synthesis of metal-organic frameworks

Nature Communications, 2019
Synthetic chemists develop a "chemical intuition" over years of experience in the lab. Here the authors combine machine learning of (partially) failed experiments with robotic synthesis to capture this intuition used in searching for the optimal ...
Seyed Mohamad Moosavi, Arunraj Chidambaram, Leopold Talirz, Maciej Haranczyk, Kyriakos C. Stylianou, Berend Smit   +5 more
doaj   +1 more source

Tentative Peptide‒Lipid Bilayer Models Elucidating Molecular Behaviors and Interactions Driving Passive Cellular Uptake of Collagen-Derived Small Peptides

Molecules, 2021
Collagen contains hydroxyproline (Hyp), which is a unique amino acid. Three collagen-derived small peptides (Gly-Pro-Hyp, Pro-Hyp, and Gly-Hyp) interacting across a lipid bilayer (POPC model membrane) for cellular uptakes of these collagen-derived small ...
Pathomwat Wongrattanakamon, Wipawadee Yooin, Busaban Sirithunyalug, Piyarat Nimmanpipug, Supat Jiranusornkul   +4 more
doaj   +1 more source

Molecular mode-coupling theory for supercooled liquids: Application to water

, 1999
We present mode-coupling equations for the description of the slow dynamics observed in supercooled molecular liquids close to the glass transition.
A. Latz, C. Theis, C. Theis, C. Theis, D. Forster, F. Sciortino, F. Sciortino, F. Sciortino, H. J. C. Berendsen, H. Z. Cummins, J. P. Hansen, K. Kawasaki, L. Fabbian, L. Fabbian, L. Fabbian, M. Nauroth, P. Gallo, P. Tartaglia, R. Schilling, R. Schilling, R. Schilling, S.-H. Chong, T. Franosch, T. Scheidsteger, W. Götze, W. Götze, W. van Megen   +26 more
core   +1 more source

Molecular Dynamics Simulation of Coherent Interfaces in Fluorite Heterostructures [PDF]

, 2014
The standard model of enhanced ionic conductivities in solid electrolyte heterostructures follows from a continuum mean-field description of defect distributions that makes no reference to crystalline structure.
Madden, Paul A., Morgan, Benjamin J.
core   +3 more sources

Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

Molecular Simulation, 2018
We present a detailed overview of classical molecular simulation studies examining the self-diffusion coefficient of water. The self-diffusion coefficient is directly associated with the calculations of tracer or mutual diffusion coefficient of mixtures ...
I. Tsimpanogiannis, O. Moultos, L. F. Franco, Marcelle B. M. Spera, Máté Erdős, I. Economou   +5 more
semanticscholar   +1 more source

Exploring the electrocatalytic performance of silicene and single atom doped silicene for HER, OER and ORR activity using density functional theory

Chemical Physics Impact
The transition towards hydrogen energy is paramount due to its potential to mitigate environmental pollution caused by fossil fuels. The greener and cleaner way of producing and utilizing hydrogen is through water electrolysis and hydrogen fuel cell ...
Deepak Arumugam, Jaya Priya Sivakumar, Akilesh Muralidharan, Shankar Ramasamy   +3 more
doaj   +1 more source

Molecular Dynamics Simulation of Vascular Network Formation

, 2009
Endothelial cells are responsible for the formation of the capillary blood vessel network. We describe a system of endothelial cells by means of two-dimensional molecular dynamics simulations of point-like particles.
Buttà, Paolo, Cerreti, Fiammetta, Servedio, Vito D. P., Triolo, Livio   +3 more
core   +1 more source

Lipid regulation of hERG1 channel function

Nature Communications, 2021
The lipid regulation of mammalian ion channel function has emerged as a fundamental mechanism in the control of electrical signalling and transport specificity.
Williams E. Miranda, Jiqing Guo, Haydee Mesa-Galloso, Valentina Corradi, James P. Lees-Miller, D. Peter Tieleman, Henry J. Duff, Sergei Yu. Noskov   +7 more
doaj   +1 more source

Molecular Dynamics in a Grand Ensemble: Bergmann-Lebowitz model and Adaptive Resolution Simulation

, 2015
This article deals with the molecular dynamics simulation of open systems that can exchange energy and matter with a reservoir; the physics of the reservoir and its interactions with the system are described by the model introduced by Bergmann and ...
Agarwal, Animesh, Hartmann, Carsten, Site, Luigi Delle, Wang, Han, Zhu, Jinglong   +4 more
core   +1 more source

Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective

ACS Applied Materials and Interfaces, 2019
Thermal engineering of metal–organic frameworks for adsorption-based applications is very topical in view of their industrial potential, in particular, since heat management and thermal stability have been identified as important obstacles.
Jelle Wieme, S. Vandenbrande, A. Lamaire, V. Kapil, L. Vanduyfhuys, V. Van Speybroeck   +5 more
semanticscholar   +1 more source