Xueguang Shao
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View article: Breathing New Life into Classical Force Fields
Breathing New Life into Classical Force Fields Open
Classical force fields form the foundation of molecular dynamics simulations. Because classical force fields are limited to pairwise-additive Lennard-Jones potentials and fixed-charge electrostatics, they cannot accurately capture explicit…
View article: Real-time AI-guided ultrasound localization method for breast tumor rotational resection
Real-time AI-guided ultrasound localization method for breast tumor rotational resection Open
Introduction Breast tumors, predominantly benign, are a global health concern affecting women. Vacuum-assisted biopsysystems (VABB) guided by ultrasound are widely used forminimally invasive resection, but their reliance on surgeon experie…
View article: A Sponge-like Polysaccharide from Pine Pollen: Structural Features and Therapeutic Potential in DNCB-Induced Atopic Dermatitis Models
A Sponge-like Polysaccharide from Pine Pollen: Structural Features and Therapeutic Potential in DNCB-Induced Atopic Dermatitis Models Open
Objectives: Atopic dermatitis (AD) is a long-term, recurring inflammatory skin condition characterized by impaired epidermal barrier function and abnormal immune system regulation. Pine pollen has traditionally been used for dermatological…
View article: Zooming across the Alchemical Space
Zooming across the Alchemical Space Open
Alchemical transformations, whereby chemical species are modified seamlessly, represent a powerful tool in molecular simulations and free-energy calculations, with a broad range of applications. A general-extent, or alchemical parameter, λ…
View article: Pik3cb Antagonizes LPS/ATP-Induced Inflammatory Activation in Cardiomyocytes by Inhibiting the PI3K/AKT/NF-<b>κ</b>B/NLRP3 Signaling Axis
Pik3cb Antagonizes LPS/ATP-Induced Inflammatory Activation in Cardiomyocytes by Inhibiting the PI3K/AKT/NF-<b>κ</b>B/NLRP3 Signaling Axis Open
View article: Chemometrics: A Vital Implement for Understanding the Water Structures by Near‐Infrared Spectroscopy
Chemometrics: A Vital Implement for Understanding the Water Structures by Near‐Infrared Spectroscopy Open
Water structures take an important role in chemical and biological systems, because the structure and function of a molecule may depend on the structure of water with which the molecule interacts. Near‐infrared (NIR) spectroscopy has been …
View article: PGAT-ABPp: harnessing protein language models and graph attention networks for antibacterial peptide identification with remarkable accuracy
PGAT-ABPp: harnessing protein language models and graph attention networks for antibacterial peptide identification with remarkable accuracy Open
Motivation The emergence of drug-resistant pathogens represents a formidable challenge to global health. Using computational methods to identify the antibacterial peptides (ABPs), an alternative antimicrobial agent, has demonstrated advant…
View article: <i>In-situ</i> synthesis of quantum dots in the nucleus of live cells
<i>In-situ</i> synthesis of quantum dots in the nucleus of live cells Open
The cell nucleus is the main site for the storage and replication of genetic material, and the synthesis of substances in the nucleus is rhythmic, regular and strictly regulated by physiological processes. However, whether exogenous substa…
View article: Catalytic Performance of Au-Ti Active Site on Mww Zeolite for Oxidative Cyclohexane to Cyclohexanol/One in Oxysteam Condition
Catalytic Performance of Au-Ti Active Site on Mww Zeolite for Oxidative Cyclohexane to Cyclohexanol/One in Oxysteam Condition Open
View article: Understanding the Effect Of Water on Protein Stability in Polymer Hydrogels by Temperature-Dependent Near-Infrared Spectroscopy
Understanding the Effect Of Water on Protein Stability in Polymer Hydrogels by Temperature-Dependent Near-Infrared Spectroscopy Open
View article: Catalytic Performance of Au-Ti Active Site on Mww Zeolite for Oxidative Cyclohexane to Cyclohexanol/One in Oxysteam Condition
Catalytic Performance of Au-Ti Active Site on Mww Zeolite for Oxidative Cyclohexane to Cyclohexanol/One in Oxysteam Condition Open
View article: Determination of Extra- and Intra-Cellular pH Using Characteristic Absorption of Water by Near-Infrared Spectroscopy
Determination of Extra- and Intra-Cellular pH Using Characteristic Absorption of Water by Near-Infrared Spectroscopy Open
Accurate determination of extra-cellular pH (pHe) and intra-cellular pH (pHi) is important to cancer diagnosis and treatment because tumor cells exhibit a lower pHe and a slightly higher pHi than normal cells. In this work, the characteris…
View article: Enhancing Transferability of Near-Infrared Spectral Models for Soluble Solids Content Prediction across Different Fruits
Enhancing Transferability of Near-Infrared Spectral Models for Soluble Solids Content Prediction across Different Fruits Open
Near-infrared (NIR) spectroscopy is widely used for non-destructive detection of fruit quality, but the transferability of NIR models between different fruits is still a challenge. This study investigates the transferability of NIR models …
View article: Composite Multidimensional Ion Mobility-Mass Spectrometry for Improved Differentiation of Stereochemical Modifications
Composite Multidimensional Ion Mobility-Mass Spectrometry for Improved Differentiation of Stereochemical Modifications Open
Stereochemical modifications (SCMs), mostly present in the form of d-amino acid substitution, have been increasingly identified from a wide range of neuropeptides and disease-associated biomarker proteins. Traditional mass spectrometry-bas…
View article: Wavelet Transform Makes Water an Outstanding Near-Infrared Spectroscopic Probe
Wavelet Transform Makes Water an Outstanding Near-Infrared Spectroscopic Probe Open
Wavelet transform (WT) has been proven to be a powerful chemometric method for processing analytical data. In this review, works on the application of WT in processing near-infrared (NIR) spectrum were summarized, emphasizing the structura…
View article: Antifreeze Mechanism of Antifreeze Agents by Near Infrared Spectroscopy and Molecular Simulations<sup>★</sup>
Antifreeze Mechanism of Antifreeze Agents by Near Infrared Spectroscopy and Molecular Simulations<sup>★</sup> Open
Cryopreservation is an essential technology for long-term storage of organs, tissues, cells and other biological samples.During cryopreservation, antifreeze agents are commonly used to reduce the freezing point of the system and inhibit th…
View article: Structures of Water on the Surface of Anatase Tio2 Studied by Diffuse Reflectance Near-Infrared Spectroscopy
Structures of Water on the Surface of Anatase Tio2 Studied by Diffuse Reflectance Near-Infrared Spectroscopy Open
View article: Uncovering the Mechanism of Drug Resistance Caused by the T790M Mutation in EGFR Kinase From Absolute Binding Free Energy Calculations
Uncovering the Mechanism of Drug Resistance Caused by the T790M Mutation in EGFR Kinase From Absolute Binding Free Energy Calculations Open
The emergence of drug resistance may increase the death rates in advanced non-small cell lung cancer (NSCLC) patients. The resistance of erlotinib, the effective first-line antitumor drug for NSCLC with the L858R mutation of epidermal grow…
View article: Mechanism and biomass association of glucuronoyl esterase: an α/β hydrolase with potential in biomass conversion
Mechanism and biomass association of glucuronoyl esterase: an α/β hydrolase with potential in biomass conversion Open
View article: Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations
Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations Open
View article: Chemometrics: An Excavator in Temperature-Dependent Near-Infrared Spectroscopy
Chemometrics: An Excavator in Temperature-Dependent Near-Infrared Spectroscopy Open
Temperature-dependent near-infrared (NIR) spectroscopy has been developed and taken as a powerful technique for analyzing the structure of water and the interactions in aqueous systems. Due to the overlapping of the peaks in NIR spectra, i…
View article: Insight into the Underlying Synergy between Exo–Lytic Cellulases
Insight into the Underlying Synergy between Exo–Lytic Cellulases Open
Lignocellulosic biomass can be converted into biofuels and biochemicals, through a synergetic degradation by cellulases. The underlying cooperative mechanism is of paramount importance for the development of efficient enzyme cocktails. The…
View article: Hierarchical flower-like ZnO-Ag@Cellulose composite with antifouling and antibacterial properties for efficient recovery of tellurium (IV) from wastewater
Hierarchical flower-like ZnO-Ag@Cellulose composite with antifouling and antibacterial properties for efficient recovery of tellurium (IV) from wastewater Open
Recovery of the tellurium from wastewater is significance for both industrial applications and sustainable development due to the adverse impacts emanating from environmental pollution and strategic values in the photovoltaic industry. Her…
View article: Accurate Estimation of Protein-ligand Binding Free Energies Based on Geometric Restraints
Accurate Estimation of Protein-ligand Binding Free Energies Based on Geometric Restraints Open
Binding free energy is the most crucial physical quantity for describing recognition-association of protein-ligand hybrids.Accurate estimation of protein-ligand binding free energies is of paramount importance in the field of drug design a…
View article: In-situ growth and electronic structure modulation of urchin-like Ni–Fe oxyhydroxide on nickel foam as robust bifunctional catalysts for overall water splitting
In-situ growth and electronic structure modulation of urchin-like Ni–Fe oxyhydroxide on nickel foam as robust bifunctional catalysts for overall water splitting Open
View article: Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape
Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape Open
An ad-hoc, yet widely adopted approach to investigate complex molecular objects in motion using importance-sampling schemes involves two steps, namely (i) mapping the multidimensional free-energy landscape that characterizes the movements …
View article: Temperature-Dependent Near-Infrared Spectroscopy for Sensitive Detection of Glucose
Temperature-Dependent Near-Infrared Spectroscopy for Sensitive Detection of Glucose Open
温控近红外光谱在混合体系定量分析以及分子间相互作用分析中已得到应用.本工作利用互因子分析方法(MFA)探索了温控近红外光谱技术测定血清样品中低浓度葡萄糖含量的可行性.测量了不同温度下葡萄糖含量分别为1.0~15.0mmol/L和0.0~1.0 mmol/L的两组血清溶液的近红外光谱,并利用MFA进行了定量计算.结果表明,利用该方法可以实现样品中微量葡萄糖的准确定量,MFA提取的标准信号(SS)的相对强度和葡萄糖浓度之间的线性相关系数R分别为0.9923和0.9895,预测均…
View article: Stimulus-responsive surface-enhanced Raman scattering: a “Trojan horse” strategy for precision molecular diagnosis of cancer
Stimulus-responsive surface-enhanced Raman scattering: a “Trojan horse” strategy for precision molecular diagnosis of cancer Open
A stimulus-responsive surface-enhanced Raman scattering (SR-SERS) technique was developed to selectively profile the comprehensive molecular phenotype of tumor tissues.
View article: Modulation of membrane permeability by carbon dioxide
Modulation of membrane permeability by carbon dioxide Open
Promoting drug delivery across the biological membrane is a common strategy to improve bioavailability. Inspired by the observation that carbonated alcoholic beverages can increase the absorption rate of ethanol, we speculate that carbon d…
View article: BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations
BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations Open
Quantifying protein-ligand binding has attracted the attention of both theorists and experimentalists for decades. Many methods for estimating binding free energies in silico have been reported in recent years. Proper use of the proposed s…