Results 111 to 120 of about 17,712,238 (346)

Computer-aided drug design

BMC Chemistry, 2023
AbstractComputer-Aided Drug Design tools are now an indispensable part of drug discovery that have made key contributions to the development of drugs. In this editorial, I briefly provide an overview of CADD emphasizing its potential and invite authors from academia and the pharmaceutical and biotechnology sector to present their research in this ...
openaire   +4 more sources

Computational design optimization of concrete mixtures: A review

Cement and Concrete Research, 2018
A comprehensive review of optimization research concerning the design and proportioning of concrete mixtures is presented herein. Mixture design optimization is motivated by an ever-increasing need for designers and decision-makers to proportion concrete
M. DeRousseau, J. Kasprzyk, W. Srubar
semanticscholar   +1 more source

An Efficient Framework For Fast Computer Aided Design of Microwave Circuits Based on the Higher-Order 3D Finite-Element Method [PDF]

, 2014
In this paper, an efficient computational framework for the full-wave design by optimization of complex microwave passive devices, such as antennas, filters, and multiplexers, is described.
Balewski, L., Lamecki, A., Mrozowski, M.
core   +1 more source

AiiDA: Automated Interactive Infrastructure and Database for Computational Science

, 2015
Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts. Notwithstanding this prevalence and impact, it is often still performed using the renaissance model of individual artisans gathered in ...
Cepellotti, Andrea, Kozinsky, Boris, Marzari, Nicola, Pizzi, Giovanni, Sabatini, Riccardo   +4 more
core   +1 more source

Evaluation of in vitro toxicity of common phytochemicals included in weight loss supplements using 1H NMR spectroscopy

FEBS Open Bio, EarlyView.
We investigated the toxicity of 12 active compounds commonly found in herbal weight loss supplements (WLS) using human liver and colon cell models. Epigallocatechin‐3‐gallate was the only compound showing significant toxicity. Metabolic profiling revealed protein degradation, disrupted energy and lipid metabolism suggesting that the inclusion of EGCG ...
Emily C. Davies, Garth L. Maker, Ian F. Musgrave, Samantha Lodge   +3 more
wiley   +1 more source

Enhanced humidity sensing properties of Ta2O5 and ITO doped rutile-TiO2 porous ceramics

Scientific Reports
In this study, we investigated the humidity sensing properties of TiO2-based ceramics doped with tantalum pentoxide (Ta2O5) and indium tin oxide (ITO).
Jurimart Wongsricha, Kaniknun Sreejivungsa, Noppakorn Thanamoon, Viyada Harnchana, Pornjuk Srepusharawoot, Nutthakritta Phromviyo, Wirat Jarernboon, Prasit Thongbai   +7 more
doaj   +1 more source

Mycobacterial cell division arrest and smooth‐to‐rough envelope transition using CRISPRi‐mediated genetic repression systems

FEBS Open Bio, EarlyView.
CRISPRI‐mediated gene silencing and phenotypic exploration in nontuberculous mycobacteria. In this Research Protocol, we describe approaches to control, monitor, and quantitatively assess CRISPRI‐mediated gene silencing in M. smegmatis and M. abscessus model organisms.
Vanessa Point, Wafaa Achache, Janïs Laudouze, Eliana Sepulveda Ramos, Mickaël Maziero, Céline Crauste, Stéphane Canaan, Pierre Santucci   +7 more
wiley   +1 more source

Mechanisms of enhanced performance in Zr4+/Ta5+ codoped rutile–TiO2 ceramics via broadband dielectric spectroscopy

Scientific Reports
Aliovalent dopant codoped rutile–TiO2 materials have garnered attention due to their excellent performance properties, characterized by low loss tangent (tanδ), high dielectric permittivity (ε′), and stable ε′ over a broad temperature range.
Yasumin Mingmuang, Narong Chanlek, Masaki Takesada, Viyada Harnchana, Wirat Jarernboon, Pairot Moontragoon, Pornjuk Srepusharawoot, Ekaphan Swatsitang, Prasit Thongbai   +8 more
doaj   +1 more source

Analytical Cost Metrics : Days of Future Past

, 2018
As we move towards the exascale era, the new architectures must be capable of running the massive computational problems efficiently. Scientists and researchers are continuously investing in tuning the performance of extreme-scale computational problems.
Djidjev, Hristo, Prajapati, Nirmal, Rajopadhye, Sanjay   +2 more
core   +1 more source

Enzymatic degradation of biopolymers in amorphous and molten states: mechanisms and applications

FEBS Open Bio, EarlyView.
This review explains how polymer morphology and thermal state shape enzymatic degradation pathways, comparing amorphous and molten biopolymer structures. By integrating structure–reactivity principles with insights from thermodynamics and enzyme engineering, it highlights mechanisms that enable efficient polymer breakdown.
Anđela Pustak, Aleksandra Maršavelski
wiley   +1 more source