Results 61 to 70 of about 672,138 (280)
Algorithms versus architectures for computational chemistry [PDF]
The algorithms employed are computationally intensive and, as a result, increased performance (both algorithmic and architectural) is required to improve accuracy and to treat larger molecular systems.
Bauschlicher, C. W., Jr., Partridge, H.
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FEBS Open Bio, EarlyView.ERα splice variant ERα∆7 lacks the C‐terminus, and its expression may change phenotypes of breast cancers. Our results showed that ERα∆7 is found in the luminal A subtype, and elevated ERα∆7 levels are linked to improved cell survival with lower proliferation and migration.
Long Wai Tsui +10 more
wiley +1 more source
Frontiers in Plant Science, 2019 This review describes the application of computational chemistry to plant secondary metabolism, focusing on the biosynthetic mechanisms of terpene/terpenoid, alkaloid, flavonoid, and lignin as representative examples.
Hajime Sato +4 more
doaj +1 more source
FEBS Open Bio, EarlyView.This protocol paper outlines methods to establish the success of a time‐resolved serial crystallographic experiment, by means of statistical analysis of timepoint data in reciprocal space and models in real space. We show how to amplify the signal from excited states to visualise structural changes in successful experiments.
Jake Hill +4 more
wiley +1 more source
Screening and epitope characterization of Nidogen‐2‐specific nanobodies
FEBS Open Bio, EarlyView.Camel immunization and phage display were employed to generate high‐affinity VHH nanobodies against Nidogen‐2. After library construction, biopanning, ELISA screening, sequencing, and recombinant expression, selected nanobodies were purified and characterized, leading to the preliminary exploration of a nanobody‐based sandwich ELISA for specific ...
Jianchuan Wen +9 more
wiley +1 more source
Perspective on density functional theory
, 2012 Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.
Burke, Kieron
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Digital twins to accelerate target identification and drug development for immune‐mediated disorders
FEBS Open Bio, EarlyView.Digital twins integrate patient‐derived molecular and clinical data into personalised computational models that simulate disease mechanisms. They enable rapid identification and validation of therapeutic targets, prediction of drug responses, and prioritisation of candidate interventions.
Anna Niarakis, Philippe Moingeon
wiley +1 more source
The Need, Benefits, and Demonstration of a Minimization Principle for Excited States
, 2015 It is shown that the standard methods of computing excited states in truncated spaces must yield wave functions that, beyond truncation, are in principle veered away from the exact, and a remedy is demonstrated via a presented functional, F$_n$, obeying ...
Bacalis, Naoum C.
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FEBS Open Bio, EarlyView.5‐Aminolevulinic acid combined with ferric ammonium citrate (5‐ALA/FAC) stimulates dermal papilla cell activity and promotes hair follicle growth. The treatment enhances ERK and AKT signaling, increases hair‐inductive gene expression, and restores dermal papilla function suppressed by dihydrotestosterone and oxidative stress, resulting in enhanced hair
Han‐Wook Ryu, Eok‐Soo Oh, Sewoon Kim
wiley +1 more source
Big Data meets Quantum Chemistry Approximations: The $\Delta$-Machine Learning Approach
, 2015 Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry.
Dral, Pavlo O. +3 more
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