Identical Diffusion Distributions and Co-Cluster Formation Dictate Azeotrope Formation: Microscopic Evidences and Experimental Signatures.

What selects azeotropic pairs and governs the azeotropic conditions (composition and temperature) is an open and intriguing question. A combined simulation and experimental work presented here investigates this by considering ethanol-water mixtures. We find identical distributions of center-of-mass diffusion coefficients for ethanol and water molecules under the azeotropic condition (95.5 wt % ethanol +4.5 wt % water, Tazeo = 351.1K). Moreover, the particle displacements show strong interspecies correlations at Tazeo. Interestingly, simulated reorientation time distributions become identical at Tazeo but at a composition different from that at which the translational diffusion distributions overlapped. Cluster analyses indicate that solutions at Tazeo with xwater ≤ 15 wt % are more microheterogeneous than those with higher water content, although no anomaly in the composition-dependent solution structural properties was detected. Ethanol-water and ethanol-ethanol interaction energies show pronounced nonideal composition dependence, but the size of the relative fluctuations in them remained small (∼0.5kBT). Rare water-water H-bonding, predominant water-ethanol H-bonding, and a sizable population of "free" water molecules characterize the azeotropic solutions. The red edge excitation spectroscopic (REES) measurements with a dissolved anionic fluorescent dye, coumarin343 (C343), support the predicted solution microheterogeneity by showing a nonmonotonic composition dependence of the excitation energy-induced changes in the fluorescence emission spectral frequencies and bandwidths, the largest changes being under the azeotropic condition. Subsequent dynamic anisotropy measurements reveal a nonmonotonic composition dependence of C343 rotation times with a peak under the azeotropic condition. In summary, equalization of the component translational diffusion coefficients and solution microheterogeneity with regular composition dependence of the solution structure appear to characterize the ethanol-water azeotrope.

Difference in "Supercooling" Affinity between (Acetamide + Na/KSCN) Deep Eutectics: Reflections in the Simulated Anomalous Motions of the Constituents and Solution Microheterogeneity Features.

Deep depression of freezing points of ionic amide deep eutectic solvents (DESs) is known to exhibit a significant dependence on the identity of ions present in those systems and the nature of the functional group attached to the host amide. This deep depression of the freezing point is sometimes termed as "supercooling". For (acetamide + electrolyte) DESs, experiments have revealed signatures of ion-dependent spatiotemporal heterogeneity features. The focus of this work is to provide microscopic explanations of these experimentally observed macroscopic system properties in terms of particle jumps and insights about the origin of the cation dependence. For this purpose, extensive molecular dynamics simulations have been performed employing (acetamide + Na/KSCN) deep eutectics as representative ionic systems at 303, 318, 333, and 348 K. The individual translational motions of acetamide and the ions are followed, and their connections to solution heterogeneity are explored. The center-of-mass motion for Na+ has been found to be more anomalous than that for K+. This difference corroborates well with experimental reports on heterogeneous relaxations in these systems. Simulated viscosity coefficients and dynamic heterogeneity features also reflect this difference. Moreover, simulated reorientational relaxations of acetamide molecules in these ionic DESs suggest that a Na+-containing DES is more heterogeneous than the corresponding K+-containing system. Estimated void and neck distributions for acetamide molecules differ as the alkali metal ions differ. In brief, this study provides a detailed microscopic view of the cation dependence of the microheterogeneous relaxation dynamics of these DESs reported repeatedly by different experiments.

Probing the dynamics between the substrate and the product towards glucose tolerance of Halothermothrix orenii ß-glucosidase.

Most ß-Glucosidase (B8CYA8) are prone to inhibition by glucose. Experimentally observed specific activity of B8CYA8 on 20 mM, 50 mM, and 100 mM p-nitrophenyl-ß-D-glucopyranoside (pNPGlc) substrate concentrations show surprise dependence on the presence of 0-3 M glucose at 335 K. We found that at high substrate concentration, the enzyme shows stimulation in specific activity with glucose and the glucose inhibition curve shifts toward the right with the increase in the substrate concentration. We employed atomistic molecular dynamics simulations of ß-Glucosidase from Halothermothrix orenii at different glucose and pNPGlc concentrations to provide microscopic explanations to the experimentally observed non-monotonic glucose concentration dependence of the enzyme activity. Our results show that accumulation of substrate (pNPGlc) near the B8CYA8 catalytic site residues E166 and E354 and in the active site tunnel increases up to 0.5 M glucose when the specific activity is the highest. The number of pNPGlc in the tunnel decreases drastically when glucose concentration is more than 0.5 M, and hence the specific activity decreases. Potential of mean force (PMF) calculations showed that the most favorable interaction between pNPGlc and ß-Glucosidase exists at 0.5 M glucose while at deficient and high glucose concentrations, the binding energy between the substrate and ß-Glucosidase is very low. These studies provide the molecular basis towards understanding inhibition and stimulation of ß-Glucosidase activity in the presence of glucose and may enable the optimum use of enzymes for the efficient conversion of high biomass loading saccharification reactions.Communicated by Ramaswamy H. Sarma.

Heterogeneous dynamics, correlated time and length scales in ionic deep eutectics: Anion and temperature dependence.

Heterogeneous relaxation dynamics often characterizes deep eutectic solvents. Extensive and molecular dynamics simulations have been carried out in the temperature range, 303 ≤ T/K ≤ 370, for studying the anion and temperature dependencies of heterogeneous dynamics of three different ionic acetamide deep eutectics: acetamide + LiX, X being bromide (Br-), nitrate (NO3 -), and perchlorate (ClO4 -). These systems are chosen because the fractional viscosity dependence of average relaxation rates reported by various measurements has been attributed to the heterogeneous dynamics of these systems. Simulations performed here attempt to characterize the heterogeneous relaxation dynamics in terms of correlated time and length scales and understand the solution inhomogeneity in microscopic terms. Additionally, simulation studies for pure molten acetamide have been performed to understand the impact of ions on motional features of acetamide in these ionic deep eutectic systems. The computed radial distribution functions suggest microheterogeneous solution structure and dependence upon anion identity and temperature. A significant plateau in the simulated time dependent mean squared displacements indicates pronounced cage-rattling and inhomogeneity in relaxation dynamics. Simulated diffusion coefficients for acetamide and ions show decoupling from the simulated viscosities of these deep eutectics. Calculated two- and four-point correlation functions reveal the presence of dynamic heterogeneity even at ∼180 K above the measured thermodynamic glass transition temperature (Tg). Further analyses reveal the existence of multiple timescales that respond strongly to the rise in solution temperature. The simulated dynamic structure factor and overlap function relaxations show strong stretched exponential relaxations. The simulation results support the experimental observation that the bromide system is the most dynamically heterogeneous among these three systems. Correlated length scales show much weaker anion and temperature dependencies with an estimated length of ∼1 nm, suggesting formation of clusters at the local level as the origin for the micro-heterogeneous nature of these ionic deep eutectics.

Elucidating the regulation of glucose tolerance in a ß-glucosidase from Halothermothrix orenii by active site pocket engineering and computational analysis.

ß-Glucosidase catalyzes the hydrolysis of ß-1,4 linkage between two glucose molecules in cello-oligosaccharides and is prone to inhibition by the reaction product glucose. Relieving the glucose inhibition of ß-glucosidase is a significant challenge. Towards the goal of understanding how glucose interacts with ß-glucosidase, we expressed in Escherichia coli, the Hore_15280 gene encoding a ß-glucosidase in Halothermothrix orenii. Our results show that the enzyme is glucose tolerant, and its activity on p-nitrophenyl D-glucopyranoside stimulated in the presence of up to 0.5 M glucose. NMR analyses show the unexpected interactions between glucose and the ß-glucosidase at lower concentrations of glucose that, however, does not lead to enzyme inhibition. We identified non-conserved residues at the aglycone-binding and the gatekeeper site and show that increased hydrophobicity at the pocket entrance and a reduction in steric hindrances are critical towards enhanced substrate accessibility and significant improvement in activity. Analysis of structures and in combination with molecular dynamics simulations show that glucose increases the accessibility of the substrate by enhancing the structural flexibility of the active site pocket and may explain the stimulation in specific activity up to 0.5 M glucose. Such novel regulation of ß-glucosidase activity by its reaction product may offer novel ways of engineering glucose tolerance.

Equilibrium Solvation, Electron-Transfer Reactions, and Stokes-Shift Dynamics in Ionic Liquids.

A microscopic theory of solvent response by room-temperature ionic liquids is formulated based on the dynamic longitudinal susceptibility of liquid's charge density. The susceptibility function combines the structural information in terms of reciprocal-space structure factors with the memory function responsible for solvation dynamics. The charge-density structure factors and corresponding intermediate scattering functions are analyzed here by molecular dynamics simulations. They show the existence of two drastically different time scales of charge-density fluctuations. Faster, stretched-exponential dynamics are consistent with dielectric measurements. It contributes to the Stokes-shift dynamics of coumarin-153 optical dye calculated with the new theory and compared to experimental reports. The second, much slower and exponential, relaxation shows the phenomenology of de Gennes narrowing: the relaxation time passes through a strong maximum at the wave vector representing the first peak of the structure factor. This peak, which is particularly sharp for the charge density, contributes significantly to the equilibrium free energy of solvation, thus invalidating dielectric theories of solvation for ionic liquids. Dynamics of charge density fluctuations at the length scale consistent with the sharp peak require long observation times. Electron-transfer reactions occurring on faster time-scales are not affected by these slow dynamics. Nonergodic reorganization energy of electron transfer, accounting for the observation window established by the reaction time, drops sharply when the reaction rate crosses the main peak in the Stokes-shift loss spectrum. The dependence of the reorganization energy on the reaction rate strongly affects the energy-gap law of electron transfer, with a tendency for a shallow or entirely disappearing inverted region.

Dynamic Susceptibility and Structural Heterogeneity of Large Reverse Micellar Water: An Examination of the Core-Shell Model via Probing the Layer-wise Features.

In this work, we explored, via molecular dynamics simulations, layer-wise structural and spatio-temporal heterogeneity features of confined water inside rigid spherical reverse micelles of 55 Å inner diameter. These confined aqueous pools were divided into four fictitious concentric layers of 5 Å thickness and a central core layer. Reverse micellar confinements were constructed using model potentials mimicking AOT (charged) and IGEPAL (neutral) surfactant molecules for encapsulating SPC/E water. Density profiles for confined water were obtained and compared to validate the present simulations. The simulated layer-wise structural features were: dipole orientation distributions, tetrahedral angle distributions, tetrahedral order parameter, and the average number of H-bonds per water molecule and the relevant population distributions. Simulated dynamical features included mean-square displacements, velocity autocorrelation functions, non-Gaussian parameters, single-particle displacement distributions, dynamic susceptibilities, and the collective single-particle reorientational relaxations of first and second ranks. Analyses of simulation results revealed a strong impact of the confinement on bulk water structure and dynamics. The chemical nature of the confinement was found to influence both structure and dynamics. Interfacial water molecules were found to be the most severely affected ones, and the successive progression toward the center revealed a tendency for restoration of the bulk limit, although the bulk values were never fully recovered. A close inspection of the simulated results revealed an overlap among the layer-wise structural and dynamical features. These observations suggest a breakdown of the two-state core-shell model even for large reverse micelles (RMs) where an ample amount of "free" water is available. The simulated collective reorientational relaxations of reverse micellar water agree well with the existing time-resolved two-dimensional infrared (2D-IR) measurements.

Probing the Effect of Glucose on the Activity and Stability of ß-Glucosidase: An All-Atom Molecular Dynamics Simulation Investigation.

ß-Glucosidase (EC 3.2.1.21) plays an essential role in the removal of glycosyl residues from disaccharide cellobiose to produce glucose during the hydrolysis of lignocellulosic biomass. Although there exist a few ß-glucosidase that are tolerant to large concentrations of glucose, these enzymes are typically prone to glucose inhibition. Understanding the basis of this inhibition is important for the production of cheaper biofuels from lignocellulose. In this study, all-atom molecular dynamics simulation at different temperatures and glucose concentrations was used to understand the molecular basis of glucose inhibition of GH1 ß-glucosidase (B8CYA8) from Halothermothrix orenii. Our results show that glucose induces a broadening of the active site tunnel through residues lining the tunnel and facilitates the accumulation of glucose. In particular, we observed that glucose accumulates at the tunnel entrance and near the catalytic sites to block substrate accessibility and inhibit enzyme activity. The reduction of enzyme activity was also confirmed experimentally through specific activity measurements in the presence of 0-2.5 M glucose. We also show that the increase in glucose concentrations leads to a decrease in the number of water molecules inside the tunnel to affect substrate hydrolysis. Overall, the results help in understanding the role of residues along the active site tunnel for the engineering of glucose-tolerant ß-glucosidase.

"Dial-In" Emission from a Unique Flexible Material with Polarization Tuneable Spectral Intensity.

The development of organic photoluminescent materials, which show promising roles as catalysts, sensors, organic light-emitting diodes, logic gates, etc., is a major demand and challenge for the global scientific community. In this context, a photoclick polymerization method is adopted for the growth of a unique photoluminescent three-dimensional (3D) polymer film, E, as a model system that shows emission tunability over the range 350-650 nm against the excitation range 295-425 nm. The DFT analysis of energy calculations and π-stacking supports the spectroscopic observations for the material exhibiting a broad range of emission owing to newly formed chromophoric units within the film. Full polarization spectroscopic Mueller matrix studies were employed to extract and quantify the molecular orientational order of both the ground (excitation) and excited (emission) state anisotropies through a set of newly defined parameters, namely the fluorescence diattenuation and fluorescence polarizance. The information contained in the recorded fluorescence Mueller matrix of the organic polymer material provided a useful way to control the spectral intensity of emission by using pre- and post-selection of polarization states. The observation was based on the assumption that the longer lifetime of the excited dipolar orientation is attributed to the compactness of the film.

Effect of alcohols on the structure and dynamics of [BMIM][PF6] ionic liquid: A combined molecular dynamics simulation and Voronoi tessellation investigation.

The solubility of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) ionic liquid (IL) in water is much less, whereas it is highly soluble in alcohol. The composition dependent structural and dynamical properties of [BMIM][PF6] in methanol and ethanol have been investigated by using all-atom molecular dynamics simulation. Though the density of IL/alcohol binary mixtures is nearly identical for different alcohol mole fractions, we observe the unalike structural and dynamical properties of the IL in methanol and ethanol due to different local environments of the IL and polarity of the solvent. Voronoi polyhedral analysis exhibits strong dependence of local environments on alcohol concentrations. Void and neck distribution in Voronoi tessellation are approximately Gaussian for pure IL, but it deviates from the Gaussian behavior at very high alcohol concentration. At low alcohol concentration, void and neck distributions of [BMIM]+ with [PF6]- in both methanol and ethanol are almost identical, whereas the distributions in ethanol are broader with lesser intensity than in methanol at high alcohol concentration. This suggests the existence of a very few larger free space in ethanol than in methanol. Although peak positions in the void and neck distributions in ethanol are at larger void and neck radius than in methanol, peak intensity for medium sized void in methanol is significantly higher than in ethanol. Thus the translational motion of both [BMIM]+ and [PF6]- and the rotational motion of [BMIM]+ are faster in methanol than in ethanol. Hydrogen bonding of [BMIM]+ with [PF6]- is more predominate than the alcohols, hence cation-anion hydrogen bonding plays an important role in determining self-diffusion coefficient (D) of [BMIM]+, whereas for [PF6]-, cooperative motion due to hydrogen bonding with the alcohols is indispensable.

Effect of host framework on the diffusion process in microporous material: a molecular dynamics simulation investigation.

One of the central assumptions when a particle moves through a window in microporous materials is that interaction of the diffusing particle with the silicon (Si) and aluminum (Al) atoms of the framework can be neglected, as the presence of bulkier oxygen in the host structure is thought to hinder close proximity of the diffusing particle to Si and Al. We examine this assumption, exploring the diffusion path and cross-checking the bottleneck associated with the diffusion process. Our study reveals that short-range interactions between the diffusing species and Si/Al of the host have a significant effect on the diffusion process. Guest-host interaction energy increases significantly if interaction between Si and Al atoms with the diffusing species is considered. The self-diffusion coefficient (D) decreases significantly in the linear regime, whereas in the anomalous regime, surprisingly, D increases. The increase in D is due to a decrease in the activation energy in the anomalous regime, whereas in the linear regime, activation energy increases, thus D decreases. Graphical abstract a Interaction energies (E a) for different LJ potential for guest-guest interactions (σgg) along the diffusion path; b correspondingdiffusivity values.

Enhancement of biocompatibility and photoacoustic contrast activity of metal clusters.

Organometallic carbonyl clusters (OMCC) of group VIII elements are water soluble, bio-compatible and stable high-contrast photoacoustic agents for live cell imaging. But, they have limited application due to weak absorption within 700-1000nm wavelength which is known as the biological window of absorption. In this article, we report that hexa-nuclear iron (Fe6) carbonyl cluster derivatized with sodium thio-propanoate has very good absorption within 700-1600nm wave length. This modeled compound is water soluble and bio-compatible. The bio-compatibility of this compound is tested through cytotoxicity, LogP and metabolic probability at CYP450-2D6 enzyme.

Structure and Dynamics of Ionic Liquid [MMIM][Br] Confined in Hydrophobic and Hydrophilic Porous Matrices: A Molecular Dynamics Simulation Study.

The effects of confinement on the structural and dynamical properties of the ionic liquid (IL) 1,3-dimethylimidazolium bromide ([MMIM][Br]) have been investigated by molecular dynamics simulations. We used zeolite faujasite (NaY) as a hydrophilic confinement and dealuminated faujasite (DAY) as a hydrophobic confinement. The presence of an extra framework cation, [Na+], in NaY makes the host hydrophilic, whereas DAY, with no extra framework cation, is hydrophobic. Although both NaY and DAY have almost similar structures, the IL showed markedly different structural and dynamical properties in these confinements and in bulk. In the confinements, the cation-cation radial distribution function, which strongly depends on temperature, exhibits a layer-like structure, whereas in bulk, it shows a liquid-like structure that hardly depends on temperature. Although the interaction between [MMIM]+ and Br- in DAY is stronger than that in both NaY and bulk, the strength of the interaction between them is almost invariant with temperature. Both [MMIM]+ and Br- strongly interact with Na+ of the host, and their interaction strongly depends on temperature, whereas the interaction of the IL with Si and O is very weak and invariant with temperature. In bulk, the self-diffusion coefficient, [D], of both [MMIM]+ and Br- increases exponentially with temperature, and the D of the cation is slightly higher than that of the anion at all studied temperatures, whereas in the confinements, [MMIM]+ moves much faster than Br-. For example, in the hydrophilic confinement, the D of the cation is 20-30 times higher than that of the anion. The D of both the ions decreases significantly in the confinements as compared to that in bulk. During diffusion, [MMIM]+ diffuses closer to the inner surface in the hydrophilic confinement than that in the hydrophobic confinement. The diffusion pathway imperceptibly depends on temperature but strongly depends on the nature of the confinement. The self part of the time-dependent van Hoove correlation function of [MMIM]+ in the hydrophilic confinement shows a larger deviation from its Gaussian form than that in the hydrophobic confinement at all temperatures, indicating that the long-time dynamics of [MMIM]+ in NaY is more heterogeneous than that in DAY. Although the orientational relaxation time scales of [MMIM]+ in the confinements significantly slowed as compared to those in bulk, confinement does not affect the librational motion of the collective hydrogen-bond network present in the IL.

Development of Quantum Chemical Method to Calculate Half Maximal Inhibitory Concentration (IC50 ).

Till date theoretical calculation of the half maximal inhibitory concentration (IC50 ) of a compound is based on different Quantitative Structure Activity Relationship (QSAR) models which are empirical methods. By using the Cheng-Prusoff equation it may be possible to compute IC50 , but this will be computationally very expensive as it requires explicit calculation of binding free energy of an inhibitor with respective protein or enzyme. In this article, for the first time we report an ab initio method to compute IC50 of a compound based only on the inhibitor itself where the effect of the protein is reflected through a proportionality constant. By using basic enzyme inhibition kinetics and thermodynamic relations, we derive an expression of IC50 in terms of hydrophobicity, electric dipole moment (µ) and reactivity descriptor (ω) of an inhibitor. We implement this theory to compute IC50 of 15 HIV-1 capsid inhibitors and compared them with experimental results and available other QASR based empirical results. Calculated values using our method are in very good agreement with the experimental values compared to the values calculated using other methods.

Effect of water on structure and dynamics of [BMIM][PF6] ionic liquid: An all-atom molecular dynamics simulation investigation.

Composition dependent structural and dynamical properties of aqueous hydrophobic 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) ionic liquid (IL) have been investigated by using all-atom molecular dynamics simulation. We observe that addition of water does not increase significant number of dissociated ions in the solution over the pure state. As a consequence, self-diffusion coefficient of the cation and anion is comparable to each other at all water concentration similar to that is observed for the pure state. Voronoi polyhedra analysis exhibits strong dependence on the local environment of IL concentration. Void and neck distributions in Voronoi tessellation are approximately Gaussian for pure IL but upon subsequent addition of water, we observe deviation from the Gaussian behaviour with an asymmetric broadening with long tail of exponential decay at large void radius, particularly at higher water concentrations. The increase in void space and neck size at higher water concentration facilitates ionic motion, thus, decreasing dynamical heterogeneity and IL reorientation time and increases self-diffusion coefficient significantly.

The non-innocent phenalenyl unit: an electronic nest to modulate the catalytic activity in hydroamination reaction.

The phenalenyl unit has played intriguing role in different fields of research spanning from chemistry, material chemistry to device physics acting as key electronic reservoir which has not only led to the best organic single component conductor but also created the spin memory device of next generation. Now we show the non-innocent behaviour of phenalenyl unit in modulating the catalytic behaviour in a homogeneous organic transformation. The present study establishes that the cationic state of phenalenyl unit can act as an organic Lewis acceptor unit to influence the catalytic outcome of intermolecular hydroamination reaction of carbodiimides. For the present study, we utilized organoaluminum complexes of phenalenyl ligands in which the phenalenyl unit maintains the closed shell electronic state. The DFT calculation reveals that the energy of LUMO of the catalyst is mainly controlled by phenalenyl ligands which in turn determines the outcome of the catalysis.

Phenalenyl-based organozinc catalysts for intramolecular hydroamination reactions: a combined catalytic, kinetic, and mechanistic investigation of the catalytic cycle.

Herein, we report the synthesis and characterization of two organozinc complexes that contain symmetrical phenalenyl (PLY)-based N,N-ligands. The reactions of phenalenyl-based ligands with ZnMe(2) led to the formation of organozinc complexes [N(Me),N(Me)-PLY]ZnMe (1) and [N(iPr),N(iPr)-PLY]ZnMe (2) under the evolution of methane. Both complexes (1 and 2) were characterized by NMR spectroscopy and elemental analysis. The solid-state structures of complexes 1 and 2 were determined by single-crystal X-ray crystallography. Complexes 1 and 2 were used as catalysts for the intramolecular hydroamination of unactivated primary and secondary aminoalkenes. A combined approach of NMR spectroscopy and DFT calculations was utilized to obtain better insight into the mechanistic features of the zinc-catalyzed hydroamination reactions. The progress of the catalysis for primary and secondary aminoalkene substrates with catalyst 2 was investigated by detailed kinetic studies, including kinetic isotope effect measurements. These results suggested pseudo-first-order kinetics for both primary and secondary aminoalkene activation processes. Eyring and Arrhenius analyses for the cyclization of a model secondary aminoalkene substrate afforded ΔH(≠) =11.3 kcal mol(-1) , ΔS(≠) =-35.75 cal K(-1) mol(-1) , and E(a) =11.68 kcal mol(-1) . Complex 2 exhibited much-higher catalytic activity than complex 1 under identical reaction conditions. The in situ NMR experiments supported the formation of a catalytically active zinc cation and the DFT calculations showed that more active catalyst 2 generated a more stable cation. The stability of the catalytically active zinc cation was further supported by an in situ recycling procedure, thereby confirming the retention of catalytic activity of compound 2 for successive catalytic cycles. The DFT calculations showed that the preferred pathway for the zinc-catalyzed hydroamination reactions is alkene activation rather than the alternative amine-activation pathway. A detailed investigation with DFT methods emphasized that the remarkably higher catalytic efficiency of catalyst 2 originated from its superior stability and the facile formation of its cation compared to that derived from catalyst 1.

Conformational preferences of n-butane inside zeolite NaY: comparison of other related properties with iso-butane.

Molecular dynamics simulations are carried out to investigate the conformational preferences of n-butane inside a confined medium such as zeolite NaY. It is observed that n-butane has a higher gauche population inside the zeolite than in bulk. The dependence of trans and gauche conformations on temperature and concentration has also been studied. The percentage of gauche conformations inside zeolite increases with both temperature and concentration. It is identified that guest-guest interaction is the key factor for the enhancement of the gauche conformation inside a confined medium. Other related properties that depend on n-butane conformations are also computed and compared with iso-butane.