Results 31 to 40 of about 979,411 (289)

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

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

Structural instability impairs function of the UDP‐xylose synthase 1 Ile181Asn variant associated with short‐stature genetic syndrome in humans

FEBS Letters, EarlyView.
The Ile181Asn variant of human UDP‐xylose synthase (hUXS1), associated with a short‐stature genetic syndrome, has previously been reported as inactive. Our findings demonstrate that Ile181Asn‐hUXS1 retains catalytic activity similar to the wild‐type but exhibits reduced stability, a looser oligomeric state, and an increased tendency to precipitate ...
Tuo Li, Pedro A. Sánchez‐Murcia, Bernd Nidetzky   +2 more
wiley   +1 more source

The Effect of an External Electric Field (EEF) on Deep Eutectic Solvent Based on Monoterpenes (V Type DESs) With Molecular Dynamics Simulation Approach

Engineering Reports
Recently, deep eutectic solvents (DESs) have become known as solvents that have highly tunable properties and are eco‐friendly. Several terpenes, such as thymol and menthol, have resonance effects, which subsequently lead to their polar asymmetry, and ...
Samaneh Barani Pour, Nasrin Jabbarvand Behrooz, Jaber Jahanbin Sardroodi   +2 more
doaj   +1 more source

Transferrin receptor 1‐mediated iron uptake supports thermogenic activation in human cervical‐derived adipocytes

FEBS Letters, EarlyView.
In this study, we found that human cervical‐derived adipocytes maintain intracellular iron level by regulating the expression of iron transport‐related proteins during adrenergic stimulation. Melanotransferrin is predicted to interact with transferrin receptor 1 based on in silico analysis.
Rahaf Alrifai, Mizuki Seo, Gyath Karadsheh, Fachrur Rizal Mahendra, Máté Á Demény, Ferenc Győry, János András Mótyán, László Fésüs, Endre Kristóf, Rini Arianti   +9 more
wiley   +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

Efficient numerical simulation of granular matter using the Bottom-To-Top Reconstruction method

, 2006
The numerical simulation of granular systems of even moderate size is a challenging computational problem. In most investigations, either Molecular Dynamics or Event-driven Molecular Dynamics is applied.
Poeschel, Thorsten, Schwager, Thomas
core   +1 more source

Molecular mechanics and molecular dynamics analysis of Drexler-Merkle gears and neon pump [PDF]

, 1998
Over the past two years at the Materials and Process Simulation Center, we have been developing simulation approaches for studying the molecular nanomachine designs pioneered by Drexler and Merkle.
Gao, G., Goddard, W. A., III, Jaramillo-Botero, A., Çağin, T.   +3 more
core   +1 more source

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

Molecular transport and flow past hard and soft surfaces: Computer simulation of model systems [PDF]

, 2010
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained polymer model. Hard,
, Allen M, Baschnagel J, C Pastorino, Carre A, Doi M, F Léonforte, Fetzer R, Hansen J P, Hoogerbrugge P J, J Servantie, Lauga E, Leibler L Ajdari A Mourran A Coulon G Chatenay D, M Müller, MacDowell L G, Müller M, Müller M, Müller M, Navier C L M H, Shanahan M E R, Tanner L H, Warren P   +21 more
core   +2 more sources