Results 101 to 110 of about 10,398,409 (310)
, 2022 Density Functional Theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems.
Jan-Niklas Boyn (8907563) +5 more
core +1 more source
FEBS Letters, EarlyView.The process of internalization of the Shiga toxin A subunit via formation of a complex with the Shiga toxin B subunit, which specifically binds to the Gb3 receptor. The peptide is designed to act as a carrier of drugs into cancer cells. Here, we explored the potential of peptides derived from the catalytic A subunit of Shiga toxin (STxA) to be drug ...
Giulia Opassi +6 more
wiley +1 more source
Density-functional theory formulated in terms of functional integrals
AIP AdvancesIn 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
Dynamical density functional theory for microswimmers [PDF]
The Journal of Chemical Physics, 2016 Dynamical density functional theory (DDFT) has been successfully derived and applied to describe on one hand passive colloidal suspensions, including hydrodynamic interactions between individual particles. On the other hand, active “dry” crowds of self-propelled particles have been characterized using DDFT.
Menzel, Andreas M. +3 more
openaire +3 more sources
Conserved binding mode but diverse interfaces of MreC‐PBP2 interactions
FEBS Letters, EarlyView.The crystal structure of abMreC reveals a conserved two β‐barrel architecture and provides structural insights into its role within the bacterial elongasome. The abMreC–abPBP2 complex model identifies the molecular basis of MreC‐mediated PBP2 recognition, contributing to the regulation of peptidoglycan synthesis.
Hyunseok Jang +4 more
wiley +1 more source
Strong interaction and thermal effects for finite-temperature density functional theory
, 2019 The strictly correlated electron approach to density functional theory, first proposed by Seidl and coworkers [1-4], offers a unique perspective on finite-temperature density functional theory and one of its application areas, simulations in the warm ...
Pribram-Jones, Aurora
core +1 more source
Kinetic density functional theory of freezing [PDF]
The Journal of Chemical Physics, 2014 A theory of freezing of a dense hard sphere gas is presented. Starting from a revised Enskog theory, hydrodynamic equations that account for non-local variations in the density but local variations in the flow field are derived using a modified Chapman Enskog procedure. These hydrodynamic equations, which retain structural correlations, are shown to be
Baskaran, Arvind +2 more
openaire +3 more sources
A Study of Ultra-Low Friction in Two-Dimensional Materials using Density-Functional Theory
, 2021 Overcoming friction in any mechanical system is a universal problem in many aspects of engineering and nanotechnology. Being a dissipative force, friction reduces the efficiency of the system while adding unwanted heat and introducing wear between the ...
Kabengele, Tilas
core
Geometries of third-row transition-metal complexes from density-functional theory [PDF]
, 2008 A set of 41 metal-ligand bond distances in 25 third-row transition-metal complexes, for which precise structural data are known in the gas phase, is used to assess optimized and zero-point averaged geometries obtained from DFT computations with various ...
Pantazis, Dimitrios A. +9 more
core +1 more source
An epithelial GPR35 isoform supports tumor‐associated transcriptional and metabolic phenotypes
FEBS Letters, EarlyView.GPR35 generates two functionally distinct isoforms with previously unresolved roles. GPR35‐short mediates immune‐cell chemotaxis, while GPR35‐long is enriched in colorectal cancer epithelium, where it supports increased metabolism, proliferation, and tumor‐associated transcriptional programs.
Jørgen D. Rønneberg +14 more
wiley +1 more source