Results 31 to 40 of about 22,598 (262)

Atomic-scale studies of garnet-type Mg3Fe2Si3O12: Defect chemistry, diffusion and dopant properties

Journal of Power Sources Advances, 2020
Materials with low cost, environmentally benign, high structural stability and high Mg content are of considerable interest for the construction of rechargeable Mg-ion batteries.
Navaratnarajah Kuganathan, Alexander Chroneos   +1 more
doaj   +1 more source

Parallel atomistic simulations [PDF]

Computer Physics Communications, 2000
zbMATH Open Web Interface contents unavailable due to conflicting licenses.
openaire   +2 more sources

Cell geometry and membrane protein crowding constrain Escherichia coli growth rate, overflow metabolism, respiration, and maintenance energy

FEBS Letters, EarlyView.
The physical dimensions and shape of bacterial cells define the surface area available to acquire nutrients and the volume available for synthesizing proteins and DNA. Here, we use computational systems biology to decode the importance of cell geometry as a major determinant of prokaryotic phenotype, including growth rate and metabolic efficiency. This
Ross P. Carlson, Tomáš Gedeon, Mauricio Garcia Benitez, Campbell Putnam, William R. Harcombe, Radhakrishnan Mahadevan, Ashley E. Beck   +6 more
wiley   +1 more source

Atomistic Simulation Studies of Na₄SiO₄

Crystals
Tetrasodium silicate (Na4SiO4) has emerged as a promising candidate for battery applications due to its favorable ionic transport properties. Atomic-scale simulations employing classical pair potentials have elucidated the defect mechanisms and ion ...
Mallikage Shalani Shanika, Poobalasingam Abiman, Poobalasuntharam Iyngaran, Navaratnarajah Kuganathan   +3 more
doaj   +1 more source

Defects and Calcium Diffusion in Wollastonite

Chemistry, 2020
Wollastonite (CaSiO3) is an important mineral that is widely used in ceramics and polymer industries. Defect energetics, diffusion of Ca ions and a solution of dopants are studied using atomistic-scale simulation based on the classical pair potentials ...
Sumudu Nimasha, Sashikesh Ganeshalingam, Navaratnarajah Kuganathan, Konstantinos Davazoglou, Alexander Chroneos   +4 more
doaj   +1 more source

Structural insights and therapeutic targets in Acinetobacter baumannii capsule biosynthesis

FEBS Letters, EarlyView.
Hypervirulent KL49 A. baumannii's capsular polysaccharide contains the nonulosonic acid 8‐epi‐Leg5,7Ac2, synthesized by epimerization via ElaA, ElaB, and ElaC. Crystal structures of ElaA, ElaB, and ElaC reveal their role in CMP‐Leg5,7Ac2 synthesis and regioselective C8 epimerization.
Woo Cheol Lee, Junho Jeong, Chae Yeong Lee, Hyunjoon Cho, Man Hwan Oh, Je Chul Lee, Jee‐Young Lee, Yangmee Kim   +7 more
wiley   +1 more source

AUGUR, a flexible and efficient optimization algorithm for identification of optimal adsorption sites

npj Computational Materials
In this paper, we propose a novel flexible optimization pipeline for determining the optimal adsorption sites, named AUGUR (Aware of Uncertainty Graph Unit Regression). Our model combines graph neural networks and Gaussian processes to create a flexible,
Ioannis Kouroudis, Poonam, Neel Misciasci, Felix Mayr, Leon Müller, Zhaosu Gu, Alessio Gagliardi   +6 more
doaj   +1 more source

Coordination polymer design for fast proton conduction: Hybrid atomistic approach based on kinetic Monte Carlo and molecular dynamics methods

Materials & Design, 2022
Fast proton conductors are important materials for catalysis and energy conversion applications. The glassy coordination polymers are an important class of proton conductors due to their good mechanical moldability; however, their conductivity has been ...
Albert M. Iskandarov, Tomofumi Tada
doaj   +1 more source

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, Hyo Been Jin, Chang Min Kim, So Yeon Lee, Hyun Ho Park   +4 more
wiley   +1 more source

Efficient Atomistic Simulation of Heterostructure Field-Effect Transistors

IEEE Journal of the Electron Devices Society, 2019
In this paper, atomistic-level quantum mechanical simulations are performed for nanoscale field-effect transistors (FETs) with lateral or vertical heterojunction, within the non-equilibrium Green's function formalism.
Yongsoo Ahn, Mincheol Shin
doaj   +1 more source