The deuterium decoupled, proton nuclear magnetic resonance spectrum of a sample of diphenylmethane-d3 dissolved in a nematic liquid crystalline solvent has been analyzed to yield a set of dipolar couplings, Di j . These have been used to test models for the conformational distribution generated by rotation about the two ring-CH2 bonds through angles t1 and t2 . Conformational distributions, par...

Captopril is one of the most significant angiotensin-converting enzyme inhibitors. In spite of numerous experimental and computational studies on its properties, not enough geometrical and thermodynamic data is available on this compound. So, this study aimed to investigate the structural properties and assignment of possible conformers of captopril in the gas-phase. To this end, 1152 unique tr...

Probability distribution analysis (PDA) is a recently developed statistical tool for predicting the shapes of single-molecule fluorescence resonance energy transfer (smFRET) histograms, which allows the identification of single or multiple static molecular species within a single histogram. We used a generalized PDA method to predict the shapes of FRET histograms for molecules interconverting d...

In this paper we report on a combination of experimental and theoretical study of a new copolymer based on carbazole and methylthiophene (Cbz-Mth), in their neutral and oxidized states. We discuss the influence of chain length on conformational and optoelectronic properties with the DFT method. Conformational analysis shows that there are no big changes in the structural parameters of neutral o...

4-Carboxy Phenylboronic acid (4-cpba) was investigated theoretically and experimentally by spectroscopic methods such as FT-IR Raman. The molecular structure parameters were determined computational methods. dimer1, dimer2 trimer structures for intermolecular hydrogen bonding. Moreover, minimum conformational energy search carried out potantial surface (PES). Potential distribution analysis of ...

In allosteric regulation, protein activity is altered when ligand binding causes changes in the protein conformational distribution. Little is known about which aspects of protein design lead to effective allosteric regulation, however. To increase understanding of the relation between protein structure and allosteric effects, we have developed theoretical tools to quantify the influence of pro...

Many proteins undergo changes in their structure during biochemical processes such as binding and transport. Such conformational changes are crucial to the functioning of proteins, and by extension, to most biological processes. This thesis describes algorithms for detecting conformational changes from protein structure data. Conformational changes may be determined by comparing protein structu...