Results 51 to 60 of about 9,251,104 (264)
Accuracy evaluation of different machine learning force field features
New Journal of Physics, 2023 Predicting energies and forces using machine learning force field (MLFF) depends on accurate descriptions (features) of chemical environment. Despite the numerous features proposed, there is a lack of controlled comparison among them for their ...
Ting Han +4 more
doaj +1 more source
Molecular Dynamics Method for Supercritical CO2 Heat Transfer: A Review
Energies, 2023 This paper reviews molecular dynamics (MD) concepts on heat transfer analysis of supercritical CO2, and highlights the major parameters that can affect the accuracy of respective thermal coefficients.
Lin Chen +5 more
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Structural insights and therapeutic targets in Acinetobacter baumannii capsule biosynthesis
FEBS Letters, EarlyView.Hypervirulent KL49 A. baumannii's capsular polysaccharide contains the nonulosonic acid 8‐epi‐Leg5,7Ac2, synthesized by epimerization via ElaA, ElaB, and ElaC. Crystal structures of ElaA, ElaB, and ElaC reveal their role in CMP‐Leg5,7Ac2 synthesis and regioselective C8 epimerization.
Woo Cheol Lee +7 more
wiley +1 more source
Frontiers in PsychologyIntroductionTransformational leadership, a proactive leadership style, is positively associated with increased nurses’ job satisfaction, reduced occupational burnout, and enhanced retention intention.
Ning Zha +6 more
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Modelling peptide–protein complexes: docking, simulations and machine learning
QRB Discovery, 2022 Peptides mediate up to 40% of protein interactions, their high specificity and ability to bind in places where small molecules cannot make them potential drug candidates. However, predicting peptide–protein complexes remains more challenging than protein–
Arup Mondal, Liwei Chang, Alberto Perez
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Modelling stem cell differentiation related processes—A practical overview for biologists
FEBS Letters, EarlyView.Stem cell differentiation is complex and difficult to control experimentally. This review introduces suitable computational modelling approaches that can support stem cell research, from mechanistic ODE and abstract models to multiscale and deep learning methods.
Ricco Zeegelaar +4 more
wiley +1 more source
Design and analysis strategies for robust microbiome ageing research
FEBS Letters, EarlyView.The gut microbiome changes with age and associates with age‐related morbidity and mortality, establishing it as a potential biomarker and intervention target for ageing. Realising this potential requires methodological rigour, yet distinguishing biological signals from methodological artefacts remains challenging across cohorts. This review provides an
Mark Olenik +5 more
wiley +1 more source
Nihon Kikai Gakkai ronbunshu, 2023 Low-intensity pulsed ultrasound (LIPUS) is commonly used for bone fracture healing to mechanically stimulate a fracture site and accelerate the repair process.
Yusuke AOKI +2 more
doaj +1 more source
Conserved binding mode but diverse interfaces of MreC‐PBP2 interactions
FEBS Letters, EarlyView.The crystal structure of abMreC reveals a conserved two β‐barrel architecture and provides structural insights into its role within the bacterial elongasome. The abMreC–abPBP2 complex model identifies the molecular basis of MreC‐mediated PBP2 recognition, contributing to the regulation of peptidoglycan synthesis.
Hyunseok Jang +4 more
wiley +1 more source
Toward the Prediction of Multi-Spin State Charges of a Heme Model by Random Forest Regression
Frontiers in Chemistry, 2020 The random forest regression (RFR) model was introduced to predict the multiple spin state charges of a heme model, which is important for the molecular dynamic simulation of the spin crossover phenomenon.
Wei Zhao +4 more
doaj +1 more source