Results 91 to 100 of about 1,809,685 (327)

Exploring lipid diversity and minimalism to define membrane requirements for synthetic cells

FEBS Letters, EarlyView.
Designing the lipid membrane of synthetic cells is a complex task, in which its various roles (among them solute transport, membrane protein support, and self‐replication) should all be integrated. In this review, we report the latest top‐down and bottom‐up advances and discuss compatibility and complexity issues of current engineering approaches ...
Sergiy Gan, Victoria Scarpelli, Marten Exterkate   +2 more
wiley   +1 more source

Equilibrium Bond Lengths from Orbital-Free Density Functional Theory

Molecules, 2020
This work presents an investigation to model chemical bonding in various dimers based on the atomic fragment approach. The atomic fragment approach is an ab-initio, parameter-free implementation of orbital-free density functional theory which is based on
Kati Finzel
doaj   +1 more source

Completing density functional theory by machine learning hidden messages from molecules [PDF]

npj Computational Materials, 2019
Kohn–Sham density functional theory (DFT) is the basis of modern computational approaches to electronic structures. Their accuracy heavily relies on the exchange-correlation energy functional, which encapsulates electron–electron interaction beyond the ...
R. Nagai, R. Akashi, O. Sugino
semanticscholar   +1 more source

Ergothioneine supplementation improves pup phenotype and survival in a murine model of spinal muscular atrophy

FEBS Letters, EarlyView.
Spinal muscular atrophy (SMA) is a genetic disease affecting motor neurons. Individuals with SMA experience mitochondrial dysfunction and oxidative stress. The aim of the study was to investigate the effect of an antioxidant and neuroprotective substance, ergothioneine (ERGO), on an SMNΔ7 mouse model of SMA.
Francesca Cadile, Daniela Ratto, Giorgia Rastelli, Ottavia Eleonora Ferraro, Caterina Temporini, Sunil Kumar, Simona Boncompagni, Paola Rossi, Monica Canepari   +8 more
wiley   +1 more source

Progress in Time-Dependent Density-Functional Theory

, 2011
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction can be replaced with the mathematically simpler 1-electron charge density ...
Casida M., Casida ME., Frenkel J., Gatti M, Li Z, M. Huix-Rotllant, M.E. Casida   +6 more
core   +2 more sources

Density-functional theory formulated in terms of functional integrals

AIP Advances
In a previous study, the author formulated the density functional theory in terms of functional integrals. It was valid at zero and finite temperature.
Gérald Faussurier
doaj   +1 more source

Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative

Journal of Chemical Theory and Computation, 2020
Orbital-free approaches might offer a way to boost the applicability of density functional theory by orders of magnitude in system size. An important ingredient for this endeavor is the kinetic energy density functional. Snyder et al. [Phys. Rev.
R. Meyer, Manuel Weichselbaum, A. Hauser
semanticscholar   +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

Density functional theory

Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for first-principles electronic structure calculation are now available.
Nomura, Yusuke, Akashi, Ryosuke
openaire   +2 more sources

The nicotinamide hypothesis revisited—plant defense signaling integrating PARP, nicotinamide, nicotinic acid, epigenetics, and glutathione

FEBS Letters, EarlyView.
Nicotinamide (NIC) and nicotinic acid (NIA) are proposed as stress signaling compounds in plants. Oxidative stress may lead to single strand breaks (SSB) in DNA, which activate poly(ADP‐ribose) polymerase (PARP). NIC and NIA are then formed from NAD. NIC and NIA can promote epigenetic changes leading to the expression of defense genes specific for the ...
Torkel Berglund, Anna B. Ohlsson
wiley   +1 more source