Probability of Reaction Pathways of Amine With Epoxides in the Reagent Ratio of 1:1 and 1:2

The algorithm for generating and estimating the probability of possible reaction pathways for multichannel bimolecular interactions was used to predict the reaction products in the reagent ratio of 1:1 and 1:2. Here we have considered the possible reaction pathways of the reaction of amine ((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethanamine (1) with epoxides (2-((cyclohexyloxy)methyl)oxirane (2), 2-(phenoxymethyl)oxirane (3), (N-(oxiran-2-ylmethyl)-N-phenylbenzenesulfonamide 8) in order to explain experimental observed data, which indicate differences in the reactivity of glycidyl ethers and glycidylsulfonamide with framework amines. Based on the proposed algorithm [39], we have investigated the reaction in the reagent ratio of 1:1 and 1: 2. Calculated values of activation barriers indicate a low probability of formation of interaction products of amine (1) with epoxide (8) with a (1:2) reagent ratio due to steric hindrances in the reaction center.

Effect of terahertz radiation on intermolecular interactions of albumin under aerobic and anaerobic conditions

The effect of THz radiation on coupling between albumin molecules under aerobic and anaerobic conditions is assessed through an EPR-quantified procedure. Rearrangements induced by terahertz radiation are found to affect the hydrogen bonding network causing an increase in the rate of bimolecular interactions. Molecular mechanism of the observed effect is considered involving the interactions between the functional groups of albumin molecules. Irradiation causes conformational changes in albumin molecules, which involves changes in the steric states of molecules. These rearrangements hinder or simplify the adsorption of specific agents on the reactive sites of albumin molecules.

In silico investigation of Methyl parathion and Diazinon with different Metabolic protein in Drosophila melanogaster

Chemical pollutant such as insecticide, pesticide and drugs are mainly used for agriculture, industry and economic development, which are well known for environment pollutant due to its toxicity and persistence in the nature. It can accumulate into the environment and continuously contaminate the food chain which causes threat to the health of consumer including human. Based on all these studies our investigation deals with the effects of two insecticides viz. methyl parathion and diazinon to non target organism like Drosophila melanogaster. In this study we have performed molecular modeling, docking and protein function analysis of different metabolic and physiological enzyme of Drosophila melanogaster such as acetylcholinesterase (AchE), Glutathione S-transferase D1(GST) and Protein kinase C (PKC) with these insecticides of six combinations (AchE + Diazinon, AchE + methyl parathion, GST+Diazinon, GST+Methyl parathion, PKC+Diazinon, PKC+Methyl parathion). Molecular docking results showing best binding affinity for GST+ Methyl parathion with binding energy of -4.79 kcal/mol. Overall, methyl parathion produces efficient binding toward all target protein when compare to diazinon. However, more detailed analysis need to be carried out to have an in-depth understanding of in vivo significance of these bimolecular interactions.

2D-Map of Intermolecular Interactions in Organic Chemistry Reveals Underrepresented Area of Research

The molecular orbital (MO) theory is an indispensable model to describe the interaction between two molecular species, particularly during chemical bond formation. Here we show that by plotting the energy difference (E_DA) of the HOMO of an electron donor and the LUMO of an acceptor against their overlap integral (S_DA), many similar types of bimolecular interactions tend to be clustered near one another on the 2D map. Interestingly, in one of the six arbitrarily divided sections designated as “B2”, the interacting molecular pairs appear to present a type of interaction as a “hybrid” between chemical reaction and radical pair formation, a lesser explored area of research. We propose that such interactions could be crucial for the development of materials with unique optical, magnetic, and catalytic properties from purely organic molecules.<br>

2D-Map of Intermolecular Interactions in Organic Chemistry Reveals Underrepresented Area of Research

The molecular orbital (MO) theory is an indispensable model to describe the interaction between two molecular species, particularly during chemical bond formation. Here we show that by plotting the energy difference (E_DA) of the HOMO of an electron donor and the LUMO of an acceptor against their overlap integral (S_DA), many similar types of bimolecular interactions tend to be clustered near one another on the 2D map. Interestingly, in one of the six arbitrarily divided sections designated as “B2”, the interacting molecular pairs appear to present a type of interaction as a “hybrid” between chemical reaction and radical pair formation, a lesser explored area of research. We propose that such interactions could be crucial for the development of materials with unique optical, magnetic, and catalytic properties from purely organic molecules.<br>

Surface Plasmon Resonance Sensors for Concentration and Reaction Kinetic Detections

Surface plasmon resonance (SPR) is an optical phenomenon that occurs on the metal (normally gold or silver) film surface and the light that excited this phenomenon changes with the refractive index of materials on the metal surface. SPR sensors are constructed based on this phenomenon and are used in fields of biological and chemical analyses, drug screening, environmental monitoring, and so on. Here, we will make an introduction to applications of SPR sensors on reaction kinetic and concentration detections. To make this chapter readily comprehensible, we will divide it into three portions. The first part will be an abbreviated depiction of surface plasmon excitation and constructions of an SPR sensor. Then, we will aim at an introduction to the bimolecular interactions in SPR sensors. At last, we will make a summary on applications of SPR sensors.