An Integrated Analysis of Mechanistic Insights into Biomolecular Interactions and Molecular Dynamics of Bio-Inspired Cu(II) and Zn(II) Complexes towards DNA/BSA/SARS-CoV-2 3CLpro by Molecular Docking-Based Virtual Screening and FRET Detection [PDF]
, 2022 Karunganathan Sakthikumar +2 more
openalex +1 more source
Advanced Engineering Materials, EarlyView.This article presents a solver‐agnostic domain‐specific language (DSL) for computational structural mechanics that strengthens interoperability in virtual product development. Using a hierarchical data model, the DSL enables seamless exchange between diverse simulation tools and numerical methods.
Martin Rädel +3 more
wiley +1 more source
BMC Bioinformatics, 2020 Background Despite continued efforts using chemical similarity methods in virtual screening, currently developed approaches suffer from time-consuming multistep procedures and low success rates.
Prasannavenkatesh Durai +3 more
doaj +1 more source
Non-Perturbative Models For The Quantum Gravitational Back-Reaction On Inflation [PDF]
, 1997 We consider a universe in which inflation commences because of a positive cosmological constant, the effect of which is progressively screened by the interaction between virtual gravitons that become trapped in the expansion of spacetime.
Barvinsky +16 more
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A Workflow to Accelerate Microstructure‐Sensitive Fatigue Life Predictions
Advanced Engineering Materials, EarlyView.This study introduces a workflow to accelerate predictions of microstructure‐sensitive fatigue life. Results from frameworks with varying levels of simplification are benchmarked against published reference results. The analysis reveals a trade‐off between accuracy and model complexity, offering researchers a practical guide for selecting the optimal ...
Luca Loiodice +2 more
wiley +1 more source
Three-Dimensional Compound Comparison Methods and Their Application in Drug Discovery
Molecules, 2015 Virtual screening has been widely used in the drug discovery process. Ligand-based virtual screening (LBVS) methods compare a library of compounds with a known active ligand.
Woong-Hee Shin +3 more
doaj +1 more source
Identification of G-quadruplex DNA/RNA binders: Structure-based virtual screening and biophysical characterization [PDF]
, 2017 Background Recent findings demonstrated that, in mammalian cells, telomere DNA (Tel) is transcribed into telomeric repeat-containing RNA (TERRA), which is involved in fundamental biological processes, thus representing a promising anticancer target. For
Alcaro, Stefano +11 more
core +1 more source
Advanced Engineering Materials, EarlyView.In this experimental study, the mechanical properties of additively manufactured Ti‐6Al‐4V lattice structures of different geometries are characterized using compression, four point bending and fatigue testing. While TPMS designs show superior fatigue resistance, SplitP and Honeycomb lattice structures combine high stiffness and strength. The resulting
Klaus Burkart +3 more
wiley +1 more source
Binding-site assessment by virtual fragment screening.
PLoS ONE, 2010 The accurate prediction of protein druggability (propensity to bind high-affinity drug-like small molecules) would greatly benefit the fields of chemical genomics and drug discovery.
Niu Huang, Matthew P Jacobson
doaj +1 more source
Generalized screening theorem for Higgs decay processes in the two-doublet model [PDF]
, 1996 The radiative corrections to the decay processes of the neutral ($CP$-even) Higgs boson ($H$) into a longitudinal gauge boson pair, {\it i.e.}, $H \rightarrow Z_{L}Z_{L}$ and $H \rightarrow W_{L}^{+}W_{L}^{-}$ are analyzed in the two-Higgs doublet model ...
Abachi +95 more
core +3 more sources