Kinetics and mechanism of proton transport across membrane nanopores [PDF]
, 2006 We use computer simulations to study the kinetics and mechanism of proton passage through a narrow-pore carbon-nanotube membrane separating reservoirs of liquid water.
A. Warshel +9 more
core +1 more source
Solid state lithiation-delithiation of sulphur in sub-nano confinement: a new concept for designing lithium-sulphur batteries. [PDF]
, 2016 We investigate the detailed effects and mechanisms of sub-nano confinement on lithium-sulfur (Li-S) electrochemical reactions in both ether-based and carbonate-based electrolytes.
Bozhilov, Krassimir N +3 more
core +1 more source
Solvate Formation of Bis(demethoxy)curcumin: Screening and Characterization
Crystals, 2018 Solvate formation of bis(demethoxy)curcumin (BDMC) was screened. Six solvates were obtained out of the nineteen solvents investigated. In the present work, three solvates, i.e., BDMC-tetrahydrofuran (THF), BDMC-1,4-dioxane (DIO) and BDMC-dimethyl ...
Lina Yuan, Heike Lorenz
doaj +1 more source
Knowledge-based energy functions for computational studies of proteins
, 2006 This chapter discusses theoretical framework and methods for developing knowledge-based potential functions essential for protein structure prediction, protein-protein interaction, and protein sequence design.
A. Ben-Naim +123 more
core +1 more source
Sugar intake among German adolescents: trends from 1990-2016 based on biomarker excretion in 24-h urine samples [PDF]
, 2020 Trend analyses based on dietary records suggest decreases in the intakes of total (TS), added (AS) and free sugar (FS) since 2005 among children and adolescents in Germany. In terms of age trends, TS intake decreased with increasing age.
Alexy, Ute +5 more
core +1 more source
In situ NMR and electrochemical quartz crystal microbalance techniques reveal the structure of the electrical double layer in supercapacitors. [PDF]
, 2015 Supercapacitors store charge through the electrosorption of ions on microporous electrodes. Despite major efforts to understand this phenomenon, a molecular-level picture of the electrical double layer in working devices is still lacking as few ...
Forse, Alexander C. +5 more
core +6 more sources
Advanced Functional Materials, EarlyView.A new electrochemical system based on a microporous hybrid of carbon nanoplatelets and nanotubes to selectively capture Ni2+ from wastewater is constructed. The system temperature rises rapidly when irradiated with sunlight, which enhances the Ni2+ removal rate by 250% and the selectivity by 53%, and the energy consumption is also reduced by 51 ...
Ziquan Wang +11 more
wiley +1 more source
Polymorphism of Sildenafil: A New Metastable Desolvate [PDF]
Crystal Growth & Design, 2018 A new anhydrous polymorph of the free base of sildenafil and two solvates (acetonitrile and propanenitrile) have been discovered and fully characterized. The new polymorph can be considered a desolvate of the acetonitrile solvate and is related to the most stable form I by morphotropism.
Rafael Barbas +2 more
openaire +2 more sources
A Study of Archiving Strategies in Multi-Objective PSO for Molecular Docking [PDF]
, 2016 Molecular docking is a complex optimization problem aimed at predicting the position of a ligand molecule in the active site of a receptor with the lowest binding energy. This problem can be formulated as a bi-objective optimization problem by minimizing
A Sandoval-Perez +15 more
core +1 more source
Role of Histidine‐Containing Peptoids in Accelerating the Kinetics of Calcite Growth
Advanced Functional Materials, EarlyView.Amphiphilic histidine‐containing peptoids mimic carbonic anhydrase (CA) to accelerate calcite step growth. In the presence of Zn2+, they promote the deprotonation of HCO3−, the desolvation of Ca2+, and the reorganization of interfacial hydration layers, thereby reducing the activation barrier for calcite growth.
Mingyi Zhang +5 more
wiley +1 more source