Results 91 to 100 of about 1,962,516 (359)

Implicit self-consistent electrolyte model in plane-wave density-functional theory.

Journal of Chemical Physics, 2016
The ab initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface is computationally demanding due to the large number of degrees of ...
K. Mathew, V. S. Chaitanya Kolluru, Srinidhi Mula, S. Steinmann, Richard G. Hennig   +4 more
semanticscholar   +1 more source

Interaction vesicles as emerging mediators of host‐pathogen molecular crosstalk and their implications for infection dynamics

FEBS Letters, EarlyView.
Interaction extracellular vesicles (iEVs) are hybrid vesicles formed through host‐pathogen communication. They facilitate immune evasion, transfer pathogens' molecules, increase host cell uptake, and enhance virulence. This Perspective article illustrates the multifunctional roles of iEVs and highlights their emerging relevance in infection dynamics ...
Bruna Sabatke, Izadora Volpato Rossi, Marcel I. Ramirez   +2 more
wiley   +1 more source

Spherical Subspace Potential Functional Theory

Computation, 2023
The recently introduced version of the density functional theory that employs a set of spherically symmetric densities instead of the density has a ‘set-representability problem’.
Ágnes Nagy
doaj   +1 more source

Dynamical density functional theory for dense atomic liquids [PDF]

, 2006
Starting from Newton's equations of motion, we derive a dynamical density functional theory (DDFT) applicable to atomic liquids. The theory has the feature that it requires as input the Helmholtz free energy functional from equilibrium density functional
A J Archer, Archer A J, Archer A J, Archer A J, Dzubiella J, Evans R, Fuchizaki K, Götze W, Hansen J-P, Kawasaki K, Kawasaki K, Kawasaki K, Koide T Krein G Ramos R O, Kreuzer H J, Marini Bettolo Marconi U, Royall C P Dzubiella J Schmidt M Van Blaaderen A, Zaccarelli E, Zwanzig R   +17 more
core   +3 more sources

A stepwise emergence of evolution in the RNA world

FEBS Letters, EarlyView.
How did biological evolution emerge from chemical reactions? This perspective proposes a gradual scenario of self‐organization among RNA molecules, where catalytic feedback on random mixtures plays the central role. Short oligomers cross‐ligate, and self‐assembly enables heritable variations. An event of template‐externalization marks the transition to
Philippe Nghe
wiley   +1 more source

Quantum fluid-dynamics from density functional theory [PDF]

, 2001
A partial differential eigenvalue equation for the density displacement fields associated with electronic excitations is derived in the framework of density functional theory.
Brack, M., Kümmel, S.
core   +3 more sources

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

Modifications in FLAP's second cytosolic loop influence 5‐LOX interaction, inhibitor binding, and leukotriene formation

FEBS Letters, EarlyView.
The enzyme 5‐lipoxygenase (5‐LOX) catalyzes the first step in the biosynthesis of leukotrienes (LTs) involved in inflammatory pathophysiology. After cellular stimulation, 5‐LOX translocates to the nucleus, interacting with the 5‐LOX‐activating protein (FLAP) to form LTA4 from arachidonic acid (AA).
Erik Romp, Katharina Rataj, Stefanie König, Marcia E. Newcomer, Oliver Werz, Ulrike Garscha   +5 more
wiley   +1 more source

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

The carboxylate “gripper” of the substrate is critical for C‐4 stereo‐inversion by UDP‐glucuronic acid 4‐epimerase

FEBS Letters, EarlyView.
UDP‐glucuronic acid 4‐epimerase (UGAepi) catalyzes NAD+‐dependent interconversion of UDP‐glucuronic acid (UDP‐GlcA) and UDP‐galacturonic acid (UDP‐GalA) via C4‐oxidation, 4‐keto‐intermediate rotation, and C4‐reduction. Here, Borg et al. examined the role of the substrate's carboxylate group in the enzymic mechanism by analyzing NADH‐dependent reduction
Annika J. E. Borg, Laura De Cnop, Bernd Nidetzky   +2 more
wiley   +1 more source