Results 151 to 160 of about 256,961 (259)

Deepmol: an automated machine and deep learning framework for computational chemistry. [PDF]

J Cheminform
Correia J, Capela J, Rocha M.
europepmc   +1 more source

Exploring the Cocrystal Landscape of Posaconazole by Combining High-Throughput Screening Experimentation with Computational Chemistry. [PDF]

Cryst Growth Des, 2023
Guidetti M, Hilfiker R, Kuentz M, Bauer-Brandl A, Blatter F.   +4 more
europepmc   +1 more source

Modeling Dislocation Cutting of γ′ Precipitates in Ni‐Base Superalloys: Linking Atomistic and Dislocation Dynamics Simulations

Advanced Engineering Materials, EarlyView.
Dislocation cutting of γ′ precipitates in Ni‐based superalloys is investigated by linking atomistic simulations with discrete dislocation dynamics. The critical cutting stress is shown to be governed by the antiphase boundary energy, while line tension effects promote edge‐preferred cutting.
Frédéric Houllé, Siwen Gao, Marc Fivel, Anxin Ma, Daria Smirnova, Sriram Anand, Arun Prakash, Julien Guénolé, Alexander Hartmaier, Erik Bitzek   +9 more
wiley   +1 more source

Target screening and optimization of candidate compounds for breast cancer treatment using bioinformatics and computational chemistry approaches. [PDF]

Front Pharmacol
Xu J, Li X, Jia Y.
europepmc   +1 more source

Definition of the Acceptor Substrate Binding Specificity in Plant Xyloglucan Endotransglycosylases Using Computational Chemistry. [PDF]

Int J Mol Sci, 2022
Stratilová B, Stratilová E, Hrmova M, Kozmon S.   +3 more
europepmc   +1 more source

Compatibility of Methacrylate Based Resins Controls Interfacial Failure and Toughness in 3D‐Printed Multimaterial Composites

Advanced Engineering Materials, EarlyView.
This work shows that the mechanical performance of multimaterial digital light processing (DLP) printed thermoset composites is governed by resin compatibility and interfacial design rather than spatial patterning alone. Brittle and ductile resin combinations produced premature interfacial failure, while graded interfaces and mechanically compatible ...
Ahmed M. H. Ibrahim, Li Meng, Ahmad R. Najafi, Nicolas J. Alvarez   +3 more
wiley   +1 more source

Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software. [PDF]

Molecules
Zhu X, Wei Y, Liu X.
europepmc   +1 more source

A Practical Noise2Noise Denoising Pipeline for High‐Throughput Raman Spectroscopy

Advanced Engineering Materials, EarlyView.
A lightweight and reproducible denoising pipeline for high‐throughput Raman spectroscopy is introduced, based on a 1D convolutional autoencoder trained with a Noise2Noise strategy. Using only repeated short‐exposure acquisitions, the method suppresses stochastic noise without reference spectra, enabling reliable spectral reconstruction while preserving
David Martin‐Calle, Cesar Alvarez‐Llamas, Vincent Motto‐Ros, Christophe Dujardin, Jérémie Margueritat, David Rodney   +5 more
wiley   +1 more source

A computational chemistry-based approach to optimizing PD-1/PD-L1 inhibitors. [PDF]

Front Chem
Zhai M, Ji S, Hu H, Wu Y, Shi Y, Zhu R, Jiang Y, Yang Y.   +7 more
europepmc   +1 more source

Editorial: Advances in Density Functional Theory and Beyond for Computational Chemistry. [PDF]

Front Chem, 2021
Hu W, Chen M.
europepmc   +1 more source