☆ 4.7 Review

Molecular dynamics simulation of the interaction of food proteins with small molecules

FOOD CHEMISTRY (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Chemistry, Applied

Mechanism of interactions between soyasaponins and soybean 7S/11S proteins

Guoxiu Zhao et al.

Summary: The study demonstrated interactions between soyasaponin and proteins, primarily mediated by hydrogen bonds, which changed the protein structure and microenvironment. These findings provide theoretical fundamentals for potential applications of composite systems as surfactants in the food industry.

FOOD CHEMISTRY (2022)

添加到收藏夹

Article Chemistry, Applied

Binding parameters and molecular dynamics of β-lactoglobulin-vanillic acid complexation as a function of pH- part B: Neutral pH

Kourosh Abdollahi et al.

Summary: The study investigated the interactions between the dimeric form of beta-lactoglobulin and vanillic acid using various spectroscopic techniques and molecular dynamics (MD) simulations. Results showed changes in the protein's secondary structure upon interaction with the ligand, with a 1:1 stoichiometry for the complex at neutral pH. Molecular docking and MD simulations indicated the top-ranked binding sites of the ligand and the contribution of water molecules to the complexes.

FOOD CHEMISTRY (2022)

添加到收藏夹

Article Chemistry, Applied

Exploring the interaction mechanism of dietary protein ovalbumin and folic acid: A combination research of molecular simulation technology and multispectroscopy

Congnan Cen et al.

Summary: This study revealed the mechanism of interaction between folic acid and egg ovalbumin through various spectroscopic and molecular simulation methods. The results showed that the complex formed by folic acid and ovalbumin changed the microenvironment and was stabilized by hydrophobic interactions and hydrogen bonds.

FOOD CHEMISTRY (2022)

添加到收藏夹

Article Chemistry, Physical

Molecular dynamics simulations and Gaussian network model for designing antibody mimicking protein towards dengue envelope protein

Wei Lim Chong et al.

Summary: In this study, designed ankyrin repeat proteins (DARPins) were explored for their potential in mimicking the interactions of antibodies to bind with domain III (DIII) E protein of dengue virus (DENV). Molecular docking, molecular dynamics simulations, and free energy calculations were performed to improve the binding affinity of DARPins for DIII DENV-2. The correlation between global mode shape and binding free energy was observed, providing valuable tools for understanding the structural dynamics and energy contribution in designing DARPins to bind with the E protein of DENV-2.

JOURNAL OF MOLECULAR LIQUIDS (2022)

添加到收藏夹

Article Chemistry, Physical

Structural exploration of interactions of (+) catechin and (-) epicatechin with bovine serum albumin: Insights from molecular dynamics and spectroscopic methods

S. Anitha et al.

Summary: The interaction between two stereoisomeric flavanols and bovine serum albumin (BSA) was studied using UV-Vis absorption and fluorescence spectroscopy. The results showed a strong binding affinity between flavanols and BSA at a single binding site, leading to static quenching of BSA fluorescence. Molecular docking and molecular dynamics simulation revealed that hydrophobic and hydrogen bond interactions were responsible for the binding between flavanols and BSA, resulting in a compact structure.

JOURNAL OF MOLECULAR LIQUIDS (2022)

添加到收藏夹

Article Chemistry, Physical

Interaction mechanism of phenolic acids and zein: A spectrofluorometric and molecular dynamics investigation

Yuandong Yu et al.

Summary: In this study, the interaction between phenolic acids and zein was investigated using fluorescence spectroscopy and molecular modeling methods. The results suggest that zein has the potential to be used as a polyphenol delivery system and provide insights for improving the efficiency of polyphenol carriers.

JOURNAL OF MOLECULAR LIQUIDS (2022)

添加到收藏夹

Article Food Science & Technology

In-vitro binding analysis and inhibitory effect of capsaicin on lipase

Di Wu et al.

Summary: This study explored the binding mechanism and inhibitory effect of capsaicin on lipase, demonstrating that capsaicin has a moderate affinity to lipase and can disturb the secondary structure of the enzyme. The research also showed that capsaicin inhibits lipase activity, potentially affecting the development of weight-loss related functional foods.

LWT-FOOD SCIENCE AND TECHNOLOGY (2022)

添加到收藏夹

Article Engineering, Chemical

An Overview of Molecular Dynamics Simulation for Food Products and Processes

Andrea Smith et al.

Summary: Molecular dynamics (MD) simulation is a useful technique in food processing as it helps understand structural changes and optimize processing conditions to achieve desired functions or states.

PROCESSES (2022)

添加到收藏夹

Article Computer Science, Interdisciplinary Applications

LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Aidan P. Thompson et al.

Summary: LAMMPS, a classical molecular dynamics simulator released as an open source code in 2004, has gained popularity for its wide variety of particle interaction models, platform compatibility, and user control over simulation details. With contributions from numerous developers, it has grown from 50,000 lines of code to a million today, showcasing new capabilities like dynamic load balancing and quantum-accuracy machine learning interatomic potentials.

COMPUTER PHYSICS COMMUNICATIONS (2022)

添加到收藏夹

Article Chemistry, Applied

Interactions and structural properties of zein/ferulic acid: The effect of calcium chloride

Qiming Wang et al.

Summary: The study found that CaCl2 concentration affects the morphology and structure of zein/FA complex, forming rough-surfaced spherical particles at 0.5mol/L concentration. Fourier transform infrared analysis showed changes in composition content, while molecular dynamics simulation revealed that FA interacts with zein mainly through hydrogen bonds and hydrophobic force.

FOOD CHEMISTRY (2022)

添加到收藏夹

Article Food Science & Technology

Insight into the mechanism of allergenicity decreasing in recombinant sarcoplasmic calcium-binding protein from shrimp (Litopenaeus vannamei) with thermal processing via spectroscopy and molecular dynamics simulation techniques

Jinlong Zhao et al.

Summary: The study demonstrated that thermal processing significantly decreased the binding capacity of rSCP to IgG/IgE, lowering allergenicity, and showed the impact of heat treatment on protein structure and immunological properties.

FOOD RESEARCH INTERNATIONAL (2022)

添加到收藏夹

Article Chemistry, Physical

Understanding interactions among aldehyde compounds and porcine myofibrillar proteins by spectroscopy and molecular dynamics simulations

Haitang Wang et al.

Summary: This study investigates the interactions between aldehydes and myofibrillar proteins (MPs). The results show that the binding capacities of the aldehydes increase with increasing protein concentration, and aldehydes with longer carbon chains have stronger binding ability. The interactions between MPs and aldehydes may occur through covalent and physicochemical binding, with covalent binding playing a dominant role. The study also reveals that hydrophobic interactions are the major driving force for reversible binding of the aldehyde species and contribute to the stability of the myosin-aldehyde system.

JOURNAL OF MOLECULAR LIQUIDS (2022)

添加到收藏夹

Article Chemistry, Physical

Effect of pH on the structure and stability of irisin, a multifunctional protein: Multispectroscopic and molecular dynamics simulation approach

Rashid Waseem et al.

Summary: The study investigated the structural and conformational changes of irisin at different pH levels. Findings show that irisin is more stable at acidic pH, with maximum stability observed at pH 4.0.

JOURNAL OF MOLECULAR STRUCTURE (2022)

添加到收藏夹

Article Chemistry, Applied

Binding mechanism and antioxidant activity of piperine to hemoglobin

Xia Hu et al.

Summary: This study investigates the binding mechanism and antioxidant activity of piperine with hemoglobin using spectroscopic and computational methods. The results show that the redox activity of piperine on hemoglobin is concentration-dependent, and the addition of piperine causes slight perturbation to the secondary structure of hemoglobin.

FOOD CHEMISTRY (2022)

添加到收藏夹

Article Chemistry, Applied

Molecular dynamics simulation of the interactions between sesamol and myosin combined with spectroscopy and molecular docking studies

Ping Han et al.

Summary: This study explored the mechanism of interactions between sesamol and myosin and confirmed the potential application of sesamol in a meat protein system. Spectroscopic studies revealed that sesamol formed a complex with myosin through hydrogen bonding and hydrophobic interactions. The interactions resulted in a decrease of myosin alpha-helix content and improved solubility, emulsification properties, and particle size of the sesamol-myosin complex.

FOOD HYDROCOLLOIDS (2022)

添加到收藏夹

Article Biochemistry & Molecular Biology

Experimental and theoretical investigations on the interaction of glucose molecules with myoglobin in the aqueous solution using theoretical and experimental methods

Rasoul Eslami-Farsani et al.

Summary: This study found that glucose could enhance the stability of myoglobin through thermal stability tests, fluorescence spectroscopy, and molecular docking, mainly through hydrogen bonding and van der Waals forces. Glucose was also found to protect the native conformation of myoglobin, but it is preferred to be omitted from the surface of myoglobin. Additionally, structural changes in myoglobin due to complex formation with glucose were confirmed by molecular dynamics simulations.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

添加到收藏夹

Article Thermodynamics

Investigation on structural properties of winter flounder antifreeze protein in interaction with clathrate hydrate by molecular dynamics simulation

Mina Maddah et al.

Summary: Antifreeze proteins (AFPs) have been shown to inhibit hydrate growth by binding to specific amino acids and providing a hydrate binding site on the surface. Thr2 and Thr35 are the main adsorption sites, providing a good shape complementary to replace on the half-cages of hydrate surface.

JOURNAL OF CHEMICAL THERMODYNAMICS (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

A molecular docking and molecular dynamics simulation study on the interaction between cyanidin-3-O-glucoside and major proteins in cow's milk

Fei Pan et al.

Summary: The study investigated the molecular interaction and complex stability of cow's milk proteins with cyanidin-3-O-glucoside using computational methods, revealing that beta-CA is the best carrier protein for C3G. This information can aid in screening effective carriers for anthocyanins from multiple protein sources.

JOURNAL OF FOOD BIOCHEMISTRY (2021)

添加到收藏夹

Article Chemistry, Applied

pH-Dependent complexation between β-lactoglobulin and lycopene: Multi-spectroscopy, molecular docking and dynamic simulation study

Ce Wang et al.

Summary: The study found that beta-lactoglobulin had a stronger binding affinity to lycopene at pH 8.1, leading to a more stable complex with higher ABTS radical scavenging activity compared to pH 7.0. The data obtained can provide valuable information for developing a whey protein-based delivery system for lycopene.

FOOD CHEMISTRY (2021)

添加到收藏夹

Article Chemistry, Applied

Changes in the structure and digestibility of myoglobin treated with sodium chloride

Hui Liu et al.

Summary: The study found that myoglobin's structural characteristics changed after sodium chloride treatment, with hydrophobic amino acids exposed and phenylalanine binding becoming more stable, resulting in reduced digestibility.

FOOD CHEMISTRY (2021)

添加到收藏夹

Article Chemistry, Applied

Binding mechanism and functional evaluation of quercetin 3-rhamnoside on lipase

Di Wu et al.

Summary: The interaction between lipase and quercetin 3-rhamnoside was studied using fluorescence spectroscopy, enzyme kinetics, and molecular dynamics simulation. Quercetin 3-rhamnoside showed a strong quenching effect on lipase fluorescence and inhibited the enzyme in a dose-dependent manner. Thermodynamic parameters indicated hydrogen bonding and van der Waals forces as the main driving forces for the interaction, causing structural perturbation in the lipase.

FOOD CHEMISTRY (2021)

添加到收藏夹

Article Chemistry, Applied

Effects of low temperatures on the conformation of apo-lactoferrin and its interactions with α-lactalbumin and β-lactoglobulin: Application of in silico approaches

Kevion K. Darmawan et al.

Summary: This study investigates the structural changes of apo-LF and its interactions with alpha-La and beta-Lg at low temperatures through computational methods. Results show that alpha-La and beta-Lg stabilize apo-LF by enhancing and maintaining its structural integrity, forming a multimeric complex. The secondary structure and anti-bacterial derivatives of apo-LF are sustained under simulated conditions, and interresidue contact maps predict an increase in intramolecular contacts during freeze-drying, potentially affecting protein dispersibility during rehydration.

FOOD HYDROCOLLOIDS (2021)

添加到收藏夹

Article Chemistry, Applied

Explore the interaction mechanism between zein and EGCG using multi-spectroscopy and molecular dynamics simulation methods

Chengzhi Liu et al.

Summary: The study investigated the binding mechanism of zein with EGCG, revealing that static quenching is the main interaction mode. Molecular dynamics simulation showed that EGCG prefers to bind to a pocket of zein formed by specific residues, with electrostatic and van der Waals interactions playing a dominant role in the binding. This research provides new insights into the interaction mechanism between zein and EGCG, which is crucial for developing plant protein as a tea polyphenol delivery system.

FOOD HYDROCOLLOIDS (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

Investigation of molecular mechanisms of interaction between myofibrillar proteins and 1-heptanol by multiple spectroscopy and molecular docking methods

Haitang Wang et al.

Summary: This study found that 1-heptanol exhibited binding ability to myofibrillar proteins, and the binding ability increased with protein concentration, leading to a change in the secondary structure of the proteins. Thermodynamic analysis showed that hydrogen bonding and van der Waals forces dominated the interaction between MPs and 1-heptanol.

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

Spectroscopic and computational insight into the conformational dynamics of hemoglobin in the presence of vitamin B12

Janmejaya Rout et al.

Summary: This study investigated the binding of vitamin B12 to hemoglobin using optical spectroscopy and computational methods, revealing quenching of hemoglobin's intrinsic fluorescence and resulting conformational changes. The study may have implications for treating pernicious anemia, hereditary transcobalamin deficiency, and improving athletic performance.

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

Conformational dynamics of myoglobin in the presence of vitamin B12: A spectroscopic and in silico investigation

Janmejaya Rout et al.

Summary: This study investigates the binding interaction between vitamin B12 and myoglobin using various spectroscopic and computational methods. Vitamin B12 quenches the intrinsic fluorescence of myoglobin in a static manner. Molecular docking reveals the possible binding of vitamin B12 on myoglobin, and molecular dynamics simulation studies the stability of the interaction.

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

In vitro inhibition studies of coumarin derivatives on Bos taurus enolase and elucidating their interaction by molecular docking, molecular dynamics simulations and MMGB(PB)SA binding energy calculation

Emrah Sariyer et al.

Summary: In this study, the inhibitory effects of previously evaluated compounds on TaEno were tested on the host Bos taurus enolase (BtEno3) through in vitro studies. The coumarin derivatives showed very low inhibitory effects on B. taurus enolase, with C8 inhibiting at 36.87% at 100 mu M concentration, C9 at 8.13% at 100 mu M concentration, and C21 having an IC50 value of 77.69 mu M. Molecular docking methods and molecular dynamics simulation were used to analyze interactions between enolase-coumarin and enolase-coumarin-substrate complexes. The study suggests that C8 and C9 coumarin derivatives are potential inhibitor candidates for further research towards developing an alternative drug against tropical theileriosis.

BIOORGANIC CHEMISTRY (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

Optimal allocation of computational resources based on Gaussian process: Application to molecular dynamics simulations

John Chilleri et al.

Summary: The paper presents a numerical optimization framework based on Gaussian processes for optimal time allocation over simulations at different locations, to construct a surrogate model with uncertainty estimation to approximate the full simulation.

COMPUTATIONAL MATERIALS SCIENCE (2021)

添加到收藏夹

Article Food Science & Technology

Visualizing structural changes of egg avidin to thermal and electric field stresses by molecular dynamics simulation

Yao Zhu et al.

Summary: This study used molecular dynamics simulation to evaluate the effects of thermal and electric field stress on the conformation of avidin protein. The results showed that hydrogen bonds significantly affect the stability and surface properties of the protein, and the combination of thermal and electric field stress can inhibit the activity of avidin in egg white.

LWT-FOOD SCIENCE AND TECHNOLOGY (2021)

添加到收藏夹

Article Food Science & Technology

The development history and recent updates on soy protein-based meat alternatives

Tianyi Zhang et al.

Summary: The rapid growth of the world's population has led to increasing shortages in high biological value proteins, leading to the development of plant protein meat alternatives. Soy protein, with its excellent gelation properties and fibrous structures, has become the most widely known alternative to animal protein. Research on raw material composition, processing strategies, and future prospects of soy protein meat alternatives are outlined in this review.

TRENDS IN FOOD SCIENCE & TECHNOLOGY (2021)

添加到收藏夹

Article Chemistry, Applied

Binding parameters and molecular dynamics of β-lactoglobulin-vanillic acid complexation as a function of pH - Part A: Acidic pH

Kourosh Abdollahi et al.

Summary: This study investigates the molecular interactions between vanillic acid and beta-lactoglobulin using appropriate protocols, determining the dissociation constant and stoichiometry, and revealing significant alterations to the conformational characteristics of the protein upon complexation. Molecular dynamics simulations support a 1:1 interaction stoichiometry and highlight the dynamic nature of vanillic acid stabilization, primarily through pi-alkyl interactions and hydrogen bonding. Water molecules play a crucial role in ligand stabilization through bridging interactions, which are often overlooked in MD simulation analysis.

FOOD CHEMISTRY (2021)

添加到收藏夹

Article Chemistry, Applied

High-temperature binding parameters and molecular dynamics of 4-hydroxybenzoic acid and β-casein complexes, determined via the method of continuous variation and fluorescence spectroscopy

Lloyd Condict et al.

Summary: This study investigated the interactions between beta-casein and 4-hydroxybenzoic acid (4HBA) after UHT treatment, showing strong binding and confirming the binding mechanism through different analyses. The research accurately determined binding parameters and shed light on the fate of bioactive ingredients in UHT treated beverage systems, providing important reference for the industry in product design.

FOOD HYDROCOLLOIDS (2021)

添加到收藏夹

Article Chemistry, Physical

Investigation of interactions between zein and natamycin by fluorescence spectroscopy and molecular dynamics simulation

Xiaochuan Wu et al.

Summary: Zein nanoparticles are efficient nanocarriers for enhancing the solubility and stability of natamycin. Molecular-level interactions between zein and natamycin were investigated, with hydrophobic interactions playing a major role in the formation of the complex. The binding mechanism involves both hydrophobic interactions and hydrogen-bond networks.

JOURNAL OF MOLECULAR LIQUIDS (2021)

添加到收藏夹

Article Chemistry, Applied

Interaction mechanism of kafirin with ferulic acid and tetramethyl pyrazine: Multiple spectroscopic and molecular modeling studies

Lin Zhu et al.

Summary: In this study, the interactions between kafirin and ferulic acid, tetramethyl pyrazine were investigated using various spectroscopic and molecular modeling techniques. The results showed that the combination of kafirin with these compounds led to structural changes in kafirin, affecting the quality of baijiu.

FOOD CHEMISTRY (2021)

添加到收藏夹

Article Chemistry, Applied

Interaction mechanisms and structure-affinity relationships between hyperoside and soybean β-conglycinin and glycinin

Di Wu et al.

Summary: This study investigated the interaction mechanisms between Hyperoside and two main soy proteins, showing that Hyperoside is stably located in the hydrophobic pockets of beta-conglycinin and glycinin. The conformation and microenvironment of the proteins changed after binding to Hyperoside, with a good affinity observed at 4 degrees C. The results suggest the potential for constructing an embedding and delivery system to enhance the benefits of Hyperoside in high value-added food products.

FOOD CHEMISTRY (2021)

添加到收藏夹

Article Biochemical Research Methods

Fibril fragments from the amyloid core of lysozyme: An accelerated molecular dynamics study

Elena A. Ermakova et al.

Summary: The study simulated the unfolding of the amyloidogenic fragment of HEWL, revealing the formation of novel structures during the process that can contribute to the assembly of oligomers and propagate into fibril-like forms.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2021)

添加到收藏夹

Article Chemistry, Physical

Efficient parameterization of intermolecular force fields for molecular dynamics simulations via genetic algorithms

Abdullah Bin Faheem et al.

Summary: This study presents an automated fitting method for van der Waals parameters based on genetic algorithm, which can fit all terms simultaneously without manual intervention. Successfully applied to solvents like acetonitrile, it can reproduce various properties accurately at different temperatures.

JOURNAL OF MOLECULAR LIQUIDS (2021)

添加到收藏夹

Article Food Science & Technology

Interaction mechanism between resveratrol and ovalbumin based on fluorescence spectroscopy and molecular dynamic simulation

Weiwei Cheng et al.

Summary: Proteins, especially ovalbumin, can serve as effective carriers for delivering resveratrol. Through fluorescence spectroscopy and molecular dynamic simulation, the interaction mechanism between resveratrol and ovalbumin was investigated, revealing static fluorescence quenching, binding affinity, microenvironment changes, and specific residues involved in the interaction. The study highlights the potential of ovalbumin as a resveratrol delivery system.

LWT-FOOD SCIENCE AND TECHNOLOGY (2021)

添加到收藏夹

Article Chemistry, Applied

How black tea pigment theaflavin dyes chicken eggs: Binding affinity study of theaflavin with ovalbumin

Di Wu et al.

FOOD CHEMISTRY (2020)

添加到收藏夹

Article Chemistry, Applied

Insights on the structure of caseinate particles based on surfactants-induced dissociation

Feng Cao et al.

FOOD HYDROCOLLOIDS (2020)

添加到收藏夹

Article Chemistry, Applied

High temperature induced structural changes of apo-lactoferrin and interactions with β-lactoglobulin and α-lactalbumin for potential encapsulation strategies

Kevion K. Darmawan et al.

FOOD HYDROCOLLOIDS (2020)

添加到收藏夹

Article Spectroscopy

Interactions of the cis and trans states of an azobenzene photoswitch with lysozyme induced by red and blue light

Ran Duan et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2020)

添加到收藏夹

Article Chemistry, Applied

Interaction mechanism of flavonoids and bovine β-lactoglobulin: Experimental and molecular modelling studies

Sheng Geng et al.

FOOD CHEMISTRY (2020)

添加到收藏夹

Article Biochemistry & Molecular Biology

Exploring the interaction of bioactive kaempferol with serum albumin, lysozyme and hemoglobin: A biophysical investigation using multi-spectroscopic, docking and molecular dynamics simulation studies

Sourav Das et al.

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY (2020)

添加到收藏夹

Article Food Science & Technology

Structural changes induced by high pressure processing in Bambara bean proteins at different pH

Martin Alain Mune Mune et al.

LWT-FOOD SCIENCE AND TECHNOLOGY (2020)

添加到收藏夹

Article Chemistry, Applied

Towards understanding the interaction of β-lactoglobulin with capsaicin: Multi-spectroscopic, thermodynamic, molecular docking and molecular dynamics simulation approaches

Fuchao Zhan et al.

FOOD HYDROCOLLOIDS (2020)

添加到收藏夹

Article Chemistry, Physical

Scalable molecular dynamics on CPU and GPU architectures with NAMD

James C. Phillips et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Molecular interactions of food additive dye quinoline yellow (Qy) with alpha-lactalbumin: Spectroscopic and computational studies

Nasser Abdulatif Al-Shabib et al.

JOURNAL OF MOLECULAR LIQUIDS (2020)

添加到收藏夹

Article Food Science & Technology

Trehalose and alginate oligosaccharides affect the stability of myosin in whiteleg shrimp (Litopenaeus vannamei): The water-replacement mechanism confirmed by molecular dynamic simulation

Bin Zhang et al.

LWT-FOOD SCIENCE AND TECHNOLOGY (2020)

添加到收藏夹

Review Chemistry, Multidisciplinary

Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation

Sergio Decherchi et al.

CHEMICAL REVIEWS (2020)

添加到收藏夹

Article Computer Science, Interdisciplinary Applications

Molecular dynamics simulation, free energy landscape and binding free energy computations in exploration the anti-invasive activity of amygdalin against metastasis

Khattab Al-Khafaji et al.

COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE (2020)

添加到收藏夹

Article Chemistry, Applied

Investigation of the antifreeze mechanism and effect on quality characteristics of largemouth bass (Micropterus salmoides) during F-T cycles by hAFP

Linyu Nian et al.

FOOD CHEMISTRY (2020)

添加到收藏夹

Article Biochemistry & Molecular Biology

Insight into the binding of glycerol with myoglobin: Spectroscopic and MD simulation approach

Rasoul Eslami-Farsani et al.

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2020)

添加到收藏夹

Article Biochemistry & Molecular Biology

Spectroscopic, molecular docking and molecular dynamic simulation studies on the complexes of β-lactoglobulin, safranal and oleuropein

Shohreh Vanaei et al.

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2020)

添加到收藏夹

Review Biochemistry & Molecular Biology

Current Evidence on the Bioavailability of Food Bioactive Peptides

Lourdes Amigo et al.

MOLECULES (2020)

添加到收藏夹

Article Chemistry, Physical

Forming nanoconjugates or inducing macroaggregates, curcumin dose effect on myosin assembling revealed by molecular dynamics simulation

Li Zhang et al.

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS (2020)

添加到收藏夹

Article Biochemistry & Molecular Biology

Protective effect and mechanism of action of xanthan gum on the color stability of black rice anthocyanins in model beverage systems

Lei Zhao et al.

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2020)

添加到收藏夹

Review Food Science & Technology

Food Proteins: Technological, Nutritional, and Sustainability Attributes of Traditional and Emerging Proteins

Simon M. Loveday

ANNUAL REVIEW OF FOOD SCIENCE AND TECHNOLOGY, VOL 10 (2019)

添加到收藏夹

Article Chemistry, Applied

The cryoprotectant effect of xylooligosaccharides on denaturation of peeled shrimp (Litopenaeus vannamei) protein during frozen storage

Bin Zhang et al.

FOOD HYDROCOLLOIDS (2018)

添加到收藏夹

Article Biochemistry & Molecular Biology

Spectroscopy and molecular dynamics simulation study on the interaction of sunset yellow food additive with pepsin

Fatemeh S. Mohseni-Shahri et al.

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2018)

添加到收藏夹

Article Biochemistry & Molecular Biology

Physicochemical properties and formation mechanism of electrostatic complexes based on epsilon-polylysine and whey protein: Experimental and molecular dynamics simulations study

Zhipeng Shao et al.

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2018)

添加到收藏夹

Article Food Science & Technology

Advanced glycation end products, protein crosslinks and post translational modifications in pork subjected to different heat treatments

Bhaskar Mitra et al.

MEAT SCIENCE (2018)

添加到收藏夹

Review Food Science & Technology

Impact of food processing on the structural and allergenic properties of egg white

Yao Zhu et al.

TRENDS IN FOOD SCIENCE & TECHNOLOGY (2018)

添加到收藏夹

Review Food Science & Technology

Zein and zein -based nano-materials for food and nutrition applications: A review

Mohammad Reza Kasaai

TRENDS IN FOOD SCIENCE & TECHNOLOGY (2018)

添加到收藏夹

Article Biochemistry & Molecular Biology

Understanding the influence of carrageenan oligosaccharides and xylooligosaccharides on ice-crystal growth in peeled shrimp (Litopenaeus vannamei) during frozen storage

Bin Zhang et al.

FOOD & FUNCTION (2018)

添加到收藏夹

Article Medicine, Research & Experimental

Investigation on the Interaction of Dabrafenib with Human Serum Albumin Using Combined Experiment and Molecular Dynamics Simulation: Exploring the Binding Mechanism, Esterase-like Activity, and Antioxidant Activity

Zili Suo et al.

MOLECULAR PHARMACEUTICS (2018)

添加到收藏夹

Review Food Science & Technology

Application of molecular dynamic simulation to study food proteins: A review

Ashutosh Singh et al.

CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION (2018)

添加到收藏夹

Article Biochemistry & Molecular Biology

Combined multispectroscopic and molecular dynamics simulation investigation on the interaction between cyclosporine A and β-lactoglobulin

Fatemeh S. Mohseni-Shahri et al.

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2017)

添加到收藏夹

Article Food Science & Technology

Enhancement of curcumin water dispersibility and antioxidant activity using core-shell protein-polysaccharide nanoparticles

Xiaoxia Huang et al.

FOOD RESEARCH INTERNATIONAL (2016)

添加到收藏夹

Review Biochemistry & Molecular Biology

CHARMM additive and polarizable force fields for biophysics and computer-aided drug design

K. Vanommeslaeghe et al.

BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS (2015)

添加到收藏夹

Article Food Science & Technology

Nanocomplexation of soy protein isolate with curcumin: Influence of ultrasonic treatment

Fei-Ping Chen et al.

FOOD RESEARCH INTERNATIONAL (2015)

添加到收藏夹

Review Food Science & Technology

Application of molecular dynamics simulation in food carbohydrate research-a review

Tao Feng et al.

INNOVATIVE FOOD SCIENCE & EMERGING TECHNOLOGIES (2015)

添加到收藏夹

Article Biochemical Research Methods

YASARA View-molecular graphics for all devices-from smartphones to workstations

Elmar Krieger et al.

BIOINFORMATICS (2014)

添加到收藏夹

Article Chemistry, Multidisciplinary

An Extensible Interface for QM/MM Molecular Dynamics Simulations with AMBER

Andreas W. Goetz et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2014)

添加到收藏夹

Article Computer Science, Interdisciplinary Applications

Architecture, implementation and parallelisation of the GROMOS software for biomolecular simulation

Nathan Schmid et al.

COMPUTER PHYSICS COMMUNICATIONS (2012)

添加到收藏夹

Article Biochemistry & Molecular Biology

Characterization of diadzein-hemoglobin binding using optical spectroscopy and molecular dynamics simulations

Bidisha Sengupta et al.

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2012)

添加到收藏夹

Article Physics, Applied

Electric field effects on chignolin conformation

Loukas Astrakas et al.

JOURNAL OF APPLIED PHYSICS (2011)

添加到收藏夹

Article Biochemical Research Methods

2Struc: the secondary structure server

D. P. Klose et al.

BIOINFORMATICS (2010)

添加到收藏夹

Article Agriculture, Multidisciplinary

Kafirin Microparticle Encapsulation of Catechin and Sorghum Condensed Tannins

Janet Taylor et al.

JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY (2009)

添加到收藏夹

Article Chemistry, Applied

Effect of pork meat proteins on the binding of volatile compounds

Maria Perez-Juan et al.

FOOD CHEMISTRY (2008)

添加到收藏夹

Article Biochemistry & Molecular Biology

Effects of glycerol on the compaction and stability of the wild type and mutated rabbit muscle creatine kinase

Shan Feng et al.

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2008)

添加到收藏夹

Article Chemistry, Multidisciplinary

Flooding in GROMACS:: Accelerated barrier crossings in molecular dynamics

Oliver E. Lange et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)

添加到收藏夹

Review Chemistry, Multidisciplinary

The Amber biomolecular simulation programs

DA Case et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)

添加到收藏夹

Review Food Science & Technology

Metmyoglobin reducing activity

AED Bekhit et al.

MEAT SCIENCE (2005)

添加到收藏夹

Article Agriculture, Multidisciplinary

Interactions of soluble peptides and proteins from skeletal muscle on the release of volatile compounds

MP Gianelli et al.

JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY (2003)

添加到收藏夹

Review Medicine, General & Internal

Bioactive compounds in foods: Their role in the prevention of cardiovascular disease and cancer

PM Kris-Etherton et al.

AMERICAN JOURNAL OF MEDICINE (2002)

添加到收藏夹

Article Chemistry, Physical

Restrained electrostatic potential atomic partial charges for condensed-phase simulations of carbohydrates

RJ Woods et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2000)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.