Structural and luminescence studies of titanium co-doped SrY2 O4 :Eu phosphors.

Here, europium-doped (1 to 11 mol%) and titanium (1 to 5 mol%)co-doped SrY2 O4 :Eu phosphors were synthesized using solid-state reaction method. The synthesized samples were characterized using X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), Fourier transform infrared spectroscopy (FTIR), and photoluminescence (PL) techniques for structural, morphological, functional group, and photoluminescence studies, respectively. XRD patterns confirmed the formation of pure phase SrY2 O4 at 1300°C and structural parameters were further determined using Rietveld refinement. FESEM micrographs revealed that doped and co-doped samples had different morphological features. All the samples were excited at ultraviolet light excitation and emission spectra consisted of peaks corresponding to the Eu ions. The maximum PL intensity was observed for 9 mol% of Eu ions and 3 mol% co-doping of Ti ions. The synthesized phosphors have potential applications in optoelectronics and display devices.

Mainstreaming Local Food Species for Nutritional and Livelihood Security: Insights From Traditional Food Systems of Adi Community of Arunachal Pradesh, India.

This study brings out the critical role of lesser-known local plant species in the food, nutrition and livelihood security of Adi community in Arunachal Pradesh, India. Considering women as a major custodian in knowledge and practices on foods, a total of 90 Adi women and 60 key knowledgeable community members (thus a total of 150 participants) were selected from East Siang and Upper Siang districts of Arunachal Pradesh. Data were collected using combination of methods including recipe contest, focus group discussion, personal interviews and laboratory analyses. The results indicated that Adi women were able to identify 39 bioculturally important species from a range of locally available plant species. Used alone or with other foods, these plants remain central to the Adi people's cultural identity and livelihood security. In addition to improving food and nutritional security, these species accessed from different land use systems, are also sold on the local markets to generate decent incomes. Of the species identified by Adi women, 28 were culturally shared and used frequently in food and ethnomedicine. Laboratory analyses of the selected 22 species revealed exceptionally high levels of minerals and other nutrients, such as proteins and anti-oxidants, supporting their traditional use for health benefits. Our study results provide valuable insights to the researchers to explore the vast hidden potential of these and other similar species for improving nutritional well-being of local communities in marginal areas. Adequate policy support is needed to enable Adi and other such marginalized communities to cope with challenges being posed to traditional food systems.

Destruction of multiferroicity in Tb2BaNiO5 by Sr-doping and its implication to magnetodielectric coupling.

The Haldane spin-chain compound, Tb2BaNiO5, with two antiferromagnetic transitions, one at T 1 = 63 K and the other at T 2 = 25 K, has been recently shown to be an exotic multiferroic below T 2. Here, we report the results of our investigation of Sr doping at the Ba site by magnetization, heat-capacity, magnetodielectric (MDE) and pyrocurrent measurements. An intriguing finding, which we stress, is that the ferroelectricity is lost even for a doping level of ten atomic percent, though magnetic ordering prevails. The doped specimens however retain significant MDE behaviour, but with reduced magnitudes and qualitative changes with respect to the behaviour of the parent compound. This implies that ferroelectric order is also crucial for the anomalously large MDE in the parent compound, in addition to the role of 4f single-ion anisotropy.

Observation of magnetoelastic and magnetoelectric coupling in Sc doped BaFe12O19 due to spin-glass-like phase.

The present work reports magnetic, magnetoelastic and magnetoelectric (ME) response of scandium (Sc) doped barium hexaferrite, BaFe10Sc2O19. DC magnetization shows that partial substitution of non-magnetic Sc for Fe in barium hexaferrite results in a reduction of Curie temperature (T C) from 730 K known for the parent compound BaFe12O19 to 430 K. Magnetization measurements show that, in BaFe10Sc2O19, in addition to the magnetic transition at 250 K corresponding to longitudinal conical magnetic structure, another magnetic anomaly occurs in the vicinity of 50 K (T max). Ac susceptibility and magnetic relaxation show that the magnetic transition at T max is associated with spin glass like dynamics. Field dependence of this glassy transition temperature follows the Almeida-Thouless (A-T) line expected for spin glass-like behaviour. Unit cell volume obtained from the neutron diffraction (ND) measurements shows deviation from the Debye-Gruneisen behaviour below 50 K, revealing the magnetoelastic coupling. Existence of magnetoelastic coupling is also confirmed by Raman spectra as Raman modes show anomalous changes around 50 K and also indicates presence of lattice modulation. Further, the magnetic structure obtained from ND data shows that incommensurate longitudinal conical ferrimagnetic structure persists from 210 K to 3 K. The integrated intensity of (0 0 2) peak and magnetic moments undergoes a subtle change below 50 K that seems to favour coexistence of long range magnetic ordering and spin glass-like dynamics. Significant magneto-dielectric effect was observed around 50 K. Temperature dependent studies of dielectric constant and pyroelectric current indicate the presence of ferroelectricity even in zero magnetic field. Further, existence of ME coupling below 50 K is confirmed by temperature dependence of pyroelectric current under magnetic fields up to 70 kOe. In short, this work identifies a new magnetic anomaly around 50 K, which is spin-glass-like inducing magnetoelastic and ME anomalies, even in the absence of external magnetic fields.

Pyrocurrent anomalies and intrinsic magnetodielectric behavior near room temperature in Li2Ni2Mo3O12, a compound with distorted honeycomb and spin-chains.

Keeping current interests to identify materials with intrinsic magnetodielectric behaviour near room temperature and with novel pyroelectric current anomalies, we report temperature and magnetic-field dependent behavior of complex dielectric permittivity and pyroelectric current for an oxide, Li2Ni2Mo3O12, containing magnetic ions with (distorted) honey-comb and chain arrangement and ordering magnetically below 8 K. The dielectric data reveal the existence of relaxor ferroelectricity behaviour in the range 160-240 K and there are corresponding Raman mode anomalies as well in this temperature range. Pyrocurrent behavior is also consistent with this interpretation, with the pyrocurrent peak-temperature interestingly correlating with the poling temperature. 7Li NMR offer an evidence for crystallographic disorder intrinsic to this compound and we therefore conclude that such a disorder is apparently responsible for the randomness of local electric field leading to relaxor ferroelectric property. Another observation of emphasis is that there is a notable decrease in the dielectric constant with the application of magnetic field to the tune of about -2.4% at 300 K, with the magnitude varying marginally with temperature. Small loss factor values validate the intrinsic behaviour of the magnetodielectric effect at room temperature.

Magnetic behavior of metallic kagome lattices, Tb3Ru4Al12 and Er3Ru4Al12.

We report the magnetic behavior of two intermetallic-based kagome lattices, Tb3Ru4Al12 and Er3Ru4Al12, crystallizing in the Gd3Ru4Al2-type hexagonal crystal structure, by measurements in the range 1.8-300 K with bulk experimental techniques (ac and dc magnetization, heat capacity, and magnetoresistance). The main finding is that the Tb compound, known to order antiferromagnetically below (T N =) 22 K, shows glassy characteristics at lower temperatures ([Formula: see text]15 K), thus characterizing this compound as a re-entrant spin-glass. The data reveal that the glassy phase is quite complex and is of a cluster type. Since glassy behavior was not seen for the Gd analog in the past literature, this finding on the Tb compound emphasizes that this kagome family could provide an opportunity to explore the role of higher-order interactions (such as quadrupole) in bringing out magnetic frustration. Additional findings reported here for this compound are: (i) The plots of temperature dependence of magnetic susceptibility and electrical resistivity data in the range 12-20 K, just below T N , are found to be hysteretic leading to a magnetic phase in this intermediate temperature range, mimicking disorder-broadened first-order magnetic phase transitions; (ii) features attributable to an interesting magnetic phase co-existence phenomenon in the isothermal magnetoresistance in zero field, after travelling across metamagnetic transition fields, are observed. With respect to the Er compound, we do not find any evidence for long-range magnetic ordering down to 2 K, but this compound appears to be on the verge of magnetic order at 2 K.

Spin-glass behavior and pyroelectric anomalies in a new lithium-based oxide, Li3FeRuO5.

The results of dc and ac magnetization, heat capacity, (57)Fe Mössbauer spectroscopy, dielectric, pyroelectric current and isothermal magneto-capacitance measurements of a recently reported lithium-rich layered oxide, Li3FeRuO5, related to LiCoO2-type (rhombohedral, space group R3[combining macron]m), are presented. The results reveal that the compound undergoes spin-glass freezing at 15 K. There is a peak around 34 K in pyroelectric data, which cannot be attributed to ferroelectricity, but to the phenomenon of thermally stimulated depolarization current. As revealed by magnetocapacitance data above and below the magnetic ordering temperature, magnetic and electric dipoles appear to be coupled, thereby offering evidence for magnetodielectric coupling.

A rock-salt-type Li-based oxide, Li3Ni2RuO6, exhibiting a chaotic ferrimagnetism with cluster spin-glass dynamics and thermally frozen charge carriers.

The area of research to discover new Li containing materials and to understand their physical properties has been of constant interest due to applications potential for rechargeable batteries. Here, we present the results of magnetic investigations on a Li compound, Li3Ni2RuO6, which was believed to be a ferrimagnet below 80 K. While our neutron diffraction (ND) and isothermal magnetization (M) data support ferrimagnetism, more detailed magnetic studies establish that this ferrimagnetic phase exhibits some features similar to spin-glasses. In addition, we find another broad magnetic anomaly around 40-55 K in magnetic susceptibility (χ), attributable to cluster spin-glass phenomenon. Gradual dominance of cluster spin-glass dynamics with a decrease of temperature (T) and the apparent spread in freezing temperature suggest that the ferrimagnetism of this compound is a chaotic one. The absence of a unique freezing temperature for a crystalline material is interesting. In addition, pyroelectric current (Ipyro) data reveals a feature in the range 40-50 K, attributable to thermally stimulated depolarization current. We hope this finding motivates future work to explore whether there is any intriguing correlation of such a feature with cluster spin-glass dynamics. We attribute these magnetic and electric dipole anomalies to the crystallographic disorder, intrinsic to this compound.

Ultrasensitive electrochemical immunoassay for surface array protein, a Bacillus anthracis biomarker using Au-Pd nanocrystals loaded on boron-nitride nanosheets as catalytic labels.

Bacillus anthracis, the causative agent of anthrax, is a well known bioterrorism agent. The determination of surface array protein (Sap), a unique biomarker for B. anthracis can offer an opportunity for specific detection of B. anthracis in culture broth. In this study, we designed a new catalytic bionanolabel and fabricated a novel electrochemical immunosensor for ultrasensitive detection of B. anthracis Sap antigen. Bimetallic gold-palladium nanoparticles were in-situ grown on poly (diallyldimethylammonium chloride) functionalized boron nitride nanosheets (Au-Pd NPs@BNNSs) and conjugated with the mouse anti-B. anthracis Sap antibodies (Ab2); named Au-Pd NPs@BNNSs/Ab2. The resulting Au-Pd NPs@BNNSs/Ab2 bionanolabel demonstrated high catalytic activity towards reduction of 4-nitrophenol. The sensitivity of the electrochemical immunosensor along with redox cycling of 4-aminophenol to 4-quinoneimine was improved to a great extent. Under optimal conditions, the proposed immunosensor exhibited a wide working range from 5 pg/mL to 100 ng/mL with a minimum detection limit of 1 pg/mL B. anthracis Sap antigen. The practical applicability of the immunosensor was demonstrated by specific detection of Sap secreted by the B. anthracis in culture broth just after 1h of growth. These labels open a new direction for the ultrasensitive detection of different biological warfare agents and their markers in different matrices.

Electrochemical DNA sensor for anthrax toxin activator gene atxA-detection of PCR amplicons.

We report the DNA probe functionalized electrochemical genosensor for the detection of Bacillus anthracis, specific towards the regulatory gene atxA. The DNA sensor is fabricated on electrochemically deposited gold nanoparticle on self assembled layer of (3-Mercaptopropyl) trimethoxysilane (MPTS) on GC electrode. DNA hybridization is monitored by differential pulse voltammogram (DPV). The modified GC electrode is characterized by atomic force microscopy (AFM), cyclic voltammetry (CV), and electrochemical impedance spectroscopy (EIS) method. We also quantified the DNA probe density on electrode surface by the chronocoulometric method. The detection is specific and selective for atxA gene by DNA probe on the electrode surface. No report is available for the detection of B. anthracis by using atxA an anthrax toxin activator gene. In the light of real and complex sample, we have studied the PCR amplicons of 303, 361 and 568 base pairs by using symmetric and asymmetric PCR approaches. The DNA probe of atxA gene efficiently hybridizes with different base pairs of PCR amplicons. The detection limit is found to be 1.0 pM (S/N ratio=3). The results indicate that the DNA sensor is able to detect synthetic target as well as PCR amplicons of different base pairs.

Electrochemical immunosensor based on bismuth nanocomposite film and cadmium ions functionalized titanium phosphates for the detection of anthrax protective antigen toxin.

Bacillus anthracis is a bioterrorism agent classified by the Centers for Disease Control and Prevention (CDC). Herein, a novel electrochemical immunosensor for the sensitive, specific and easy detection of anthrax protective antigen (PA) toxin in picogram concentration was developed. The immunosensor consists of (i) a Nafion-multiwall carbon nanotubes-bismuth nanocomposite film modified glassy carbon electrodes (BiNPs/Nafion-MWCNTs/GCE) as a sensing platform and (ii) titanium phosphate nanoparticles-cadmium ion-mouse anti-PA antibodies (TiP-Cd(2+)-MαPA antibodies) as signal amplification tags. Scanning electron microscopy (SEM), energy-dispersive X-ray (EDX), thermogravimmetric analysis (TGA), Fourier transform-infra red spectroscopy (FT-IR), zeta-potential analysis, electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV) were employed to characterize the synthesized TiP nanoparticles and modified electrode surfaces. The immunosensing performance of BiNPs/Nafion-MWCNTs/GCE was evaluated based on sandwich immunoassay protocol. A square wave voltammetry (SWV) scan from -1.2 to -0.3 V in HAc-NaAc buffer solution (pH 4.6) without stripping process was performed to record the electrochemical responses at -0.75 V corresponding to high content of Cd(2+) ions loaded in TiP nanoparticles for the measurement of PA toxin. Under optimal conditions, the currents increased with increasing PA toxin concentrations in spiked human serum samples and showed a linear range from 0.1 ng/ml to 100 ng/ml. The limit of detection of developed immunosensor was found to be 50 pg/ml at S/N=3. The total time of analysis was 35 min.

Insights from Micro-second Atomistic Simulations of Melittin in Thin Lipid Bilayers.

The membrane disruption and pore-forming mechanism of melittin has been widely explored by experiments and computational studies. However, the precise mechanism is still enigmatic, and further study is required to turn antimicrobial peptides into future promising drugs against microbes. In this study, unbiased microsecond (µs) time scale (total 17 µs) atomistic molecular dynamics simulation were performed on multiple melittin systems in 1,2-dimyristoyl-sn-glycero-3-phosphocholine membrane to capture the various events during the membrane disorder produced by melittin. We observed bent U-shaped conformations of melittin, penetrated deeply into the membrane in all simulations, and a special double U-shaped structure. However, no peptide transmembrane insertion, nor pore formation was seen, indicating that these processes occur on much longer timescales, and suggesting that many prior computational studies of melittin were not sufficiently unbiased.

Electrochemical immunosensor for botulinum neurotoxin type-E using covalently ordered graphene nanosheets modified electrodes and gold nanoparticles-enzyme conjugate.

In this work, a novel electrochemical immunosensor was developed for the detection of botulinum neurotoxin-E (BoNT/E). This method relied on graphene nanosheets-aryldiazonium salt modified glassy carbon electrodes (GCE) as sensing platform and enzyme induced silver nanoparticles (AgNPs) deposited on gold nanoparticles (AuNPs) as signal amplifier. Herein, a GCE was electrografted with mixed monolayer of phenyl and aminophenyl (Ph-PhNH2/GCE) by diazotization reaction. Further, graphene nanosheets (GNS) were covalently attached on electrode surface (GNS/Ph-PhNH2/GCE). Field emission scanning electron microscopy (FE-SEM), X-ray diffraction (XRD), atomic force microscopy (AFM), electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV) were employed to characterize synthesized graphene oxide and modified electrode surfaces. In the sandwich immunoassay format, the sensitivity was amplified using rabbit anti-mouse IgG-alkaline phosphatase (RαMIgG-ALP) functionalized with gold nanoparticles (RαMIgG-ALP/AuNPs). In order to study the immunosensing performance of GNS/Ph-PhNH2/GCE, first the capturing antibody (rabbit-anti BoNT/E antibody) was covalently immobilized via EDC/NHS chemistry. Further, the electrode was sequentially subjected to sample containing spiked BoNT/E, revealing antibody (mouse-anti BoNT/E) followed by RαMIgG-ALP/AuNPs. 3-indoxyl phosphate (3-IP) was used as substrate which finally reduces the silver ions. The deposited AgNPs on electrode surface were determined by linear sweep voltammetry (LSV). The developed electrochemical immunosensor could detect BoNT/E with linear range from 10pg/ml to 10ng/ml with the minimum detection limit of 5.0pg/ml and total analysis time of 65min. In addition, the immunosensor was successfully evaluated against food samples (orange juice and milk).

Relative efficiency of zinc sulfide (ZnS) quantum dots (QDs) based electrochemical and fluorescence immunoassay for the detection of Staphylococcal enterotoxin B (SEB).

In this paper an attempt was made to detect Staphylococcal enterotoxin B (SEB) both by electrochemical and fluorescence immunoassay methods using zinc sulphide (ZnS) QDs. Wet-chemical method was adopted for the preparation of fluorescent ZnS QDs (diameter âˆ¼ 5-10 nm). These QDs were bioconjugated with monoclonal antibodies and then characterized by various method. A detection limit of 0.02 ng mL-1 by fluorescence assay and 1.0 ng mL-1 by electrochemical assay for SEB was achieved. While by sandwich ELISA it is possible to detect 0.24 ng mL-1 only. The sensitivity of all techniques is very good, since the LD50 of SEB is 20 ng kg-1. Electrochemical assay is faster, need low-cost instrument, independent to the size of QDs and found to be one of the best alternative methods as compared to the other existing methods studied herein. The presented method could be expanded to the development of electrochemical and fluorescence biosensors for various agents for field and laboratory use.

Dynamics of Gal80p in the Gal80p-Gal3p complex differ significantly from the dynamics in the Gal80p-Gal1p complex: implications for the higher specificity of Gal3p.

The expression of the GAL gene in Sacharomyces cerevisiae is regulated by three proteins; Gal3p/Gal1p, Gal80p and Gal4p. Both Gal3p and Gal1p act as transcriptional inducers, though Gal3p has a higher activity than Gal1p. The difference in activity may depend on the strength of the interaction and dynamical behavior of these proteins during complex formation with the repressor protein Gal80p. To address these queries we have modeled the binding interface of the Gal1p-Gal80p and Gal3p-Gal80p complexes. The comparison of the dynamics of these proteins in the complex and in the Apo protein was carried out. It was observed that the binding of Gal3p with Gal80p induces significant flexibility in Gal80p on a surface different from the one involved in binding with Gal3p. Several other differences at the interface between the Gal3p-Gal80p and the Gal1p-Gal80p complex were observed, which might permit Gal3p to act as a transcriptional inducer with higher activity. Further, we have discussed the dynamical event and plausible mechanism of complex formation of Gal3p and Gal1p with Gal80p at the molecular level.

Boron nitride nanotube-based biosensing of various bacterium/viruses: continuum modelling-based simulation approach.

In this study, the feasibility of single walled boron nitride nanotube (SWBNNT)-based biosensors has been ensured considering the continuum modelling-based simulation approach, for mass-based detection of various bacterium/viruses. Various types of bacterium or viruses have been taken into consideration at the free-end of the cantilevered configuration of the SWBNNT, as a biosensor. Resonant frequency shift-based analysis has been performed with the adsorption of various bacterium/viruses considered as additional mass to the SWBNNT-based sensor system. The continuum mechanics-based analytical approach, considering effective wall thickness has been considered to validate the finite element method (FEM)-based simulation results, based on continuum volume-based modelling of the SWBNNT. As a systematic analysis approach, the FEM-based simulation results are found in excellent agreement with the analytical results, to analyse the SWBNNTs for their wide range of applications such as nanoresonators, biosensors, gas-sensors, transducers and so on. The obtained results suggest that by using the SWBNNT of smaller size the sensitivity of the sensor system can be enhanced and detection of the bacterium/virus having mass of 4.28 × 10⁻²4 kg can be effectively performed.

Single walled boron nitride nanotube-based biosensor: an atomistic finite element modelling approach.

The unprecedented dynamic characteristics of nanoelectromechanical systems make them suitable for nanoscale mass sensing applications. Owing to superior biocompatibility, boron nitride nanotubes (BNNTs) are being increasingly used for such applications. In this study, the feasibility of single walled BNNT (SWBNNT)-based bio-sensor has been explored. Molecular structural mechanics-based finite element (FE) modelling approach has been used to analyse the dynamic behaviour of SWBNNT-based biosensors. The application of an SWBNNT-based mass sensing for zeptogram level of mass has been reported. Also, the effect of size of the nanotube in terms of length as well as different chiral atomic structures of SWBNNT has been analysed for their sensitivity analysis. The vibrational behaviour of SWBNNT has been analysed for higher-order modes of vibrations to identify the intermediate landing position of biological object of zeptogram scale. The present molecular structural mechanics-based FE modelling approach is found to be very effectual to incorporate different chiralities of the atomic structures. Also, different boundary conditions can be effectively simulated using the present approach to analyse the dynamic behaviour of the SWBNNT-based mass sensor. The presented study has explored the potential of SWBNNT, as a nanobiosensor having the capability of zeptogram level mass sensing.

An electrochemical genosensor for Salmonella typhi on gold nanoparticles-mercaptosilane modified screen printed electrode.

In this work, we fabricated a system of integrated self-assembled layer of organosilane 3-mercaptopropyltrimethoxy silane (MPTS) on the screen printed electrode (SPE) and electrochemically deposited gold nanoparticle for Salmonella typhi detection employing Vi gene as a molecular marker. Thiolated DNA probe was immobilized on a gold nanoparticle (AuNP) modified SPE for DNA hybridization assay using methylene blue as redox (electroactive) hybridization indicator, and signal was monitored by differential pulse voltammetry (DPV) method. The modified SPE was characterized by cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and atomic force microscopy (AFM) method. The DNA biosensor showed excellent performances with high sensitivity and good selectivity. The current response was linear with the target sequence concentrations ranging from 1.0 × 10(-11) to 0.5 × 10(-8)M and the detection limit was found to be 50 (± 2.1)pM. The DNA biosensor showed good discrimination ability to the one-base, two-base and three-base mismatched sequences. The fabricated genosensor could also be regenerated easily and reused for three to four times for further hybridization studies.

Molecular dynamics simulations of certain RGD-based peptides from Kistrin provide insight into the higher activity of REI-RGD34 protein at higher temperature.

To determine the bioactive conformation required to bind with receptor aIIbb3, the peptide sequence RIPRGDMP from Kistrin was inserted into CDR 1 loop region of REI protein, resulting in REI-RGD34. The activity of REI-RGD34 was observed to increase at higher temperature towards the receptor aIIbb3. It could be justified in either way: the modified complex forces the restricted peptide to adapt bioactive conformation or it unfolds the peptide in a way that opens its binding surface with high affinity for receptor. Here, we model the conformational preference of RGD sequence in RIPRGDMP at 25 and 42 °C using multiple MD simulations. Further, we model the peptide sequence RGD, PRGD and PRGDMP from kistrin to observe the effect of flanking residues on conformational sampling of RGD. The presence of flanking residues around RGD peptide greatly influenced the conformational sampling. A transition from bend to turn conformation was observed for RGD sequence at 42 °C. The turn conformation shows pharmacophoric parameters required to recognize the receptor aIIbb3. Thus, the temperaturedependent activity of RIPRGDMP when inserted into the loop region of REI can be explained by the presence of the turn conformation. This study will help in designing potential antagonist for the receptor aIIbb3.

Molecular simulation and docking studies of Gal1p and Gal3p proteins in the presence and absence of ligands ATP and galactose: implication for transcriptional activation of GAL genes.

The Gal4p mediated transcriptional activation of GAL genes requires the interaction between Gal3p bound with ATP and galactose and Gal80p. Though numerous studies suggest that galactose and ATP activate Gal3p/Gal1p interaction with Gal80p, neither the mechanism of activation nor the interacting surface that binds to Gal80p is well understood. In this study we investigated the dynamics of Gal3p and Gal1p in the presence and absence of ligands ATP and galactose to understand the role played by dynamics in the function of these proteins through molecular dynamics simulation and protein-protein docking studies. We performed simulations totaling to 510 ns on both Gal1p and Gal3p proteins in the presence and absence of ligands ATP and galactose. We find that, while binding of ligands ATP and galactose to Gal3p/Gal1p do not affect the global conformation of proteins, some local conformational changes around upper-lip helix including insertion domain are observed. We observed that only in the presence of ATP and galactose, Gal3p displays opening and closing motion between the two domains. And because of this motion, a binding interface, which is largely hydrophobic, opens up on the surface of Gal3p and this surface can bind to Gal80p. From our simulation studies we infer probable docking sites for Gal80p on Gal3p/Gal1p, which were further ascertained by the docking of Gal80p on to ligand bound Gal1p and Gal3p proteins, and the residues at the interface between Gal3p and Gal80p are identified. Our results correlate quite well with the existing body of literature on functional and dynamical aspects of Gal1p and Gal3p proteins.