Biomedical subjects

Krishnan Balasubramanian

Publications and source records attributed to Krishnan Balasubramanian.

6 recordsLinked to original sources

PubMed2006

Complex graph matrix representations and characterizations of proteomic maps and chemically induced changes to proteomes.

We have presented a complex graph matrix representation to characterize proteomics maps obtained from 2D-gel electrophoresis. In this method, each bubble in a 2D-gel proteomics map is represented by a complex number with components which are charge and mass. Then, a graph with complex weights is constructed by connecting the vertices in the relative order of abundance. This yields adjacency matrices and distance matrices of the proteomics graph with complex weights. We have computed the spectra, eigenvectors, and other properties of complex graphs and the Euclidian/graph distance obtained from the complex graphs. The leading eigenvalues and eigenvectors and, likewise, the smallest eigenvalues and eigenvectors, and the entire graph spectral patterns of the complex matrices derived from them yield novel weighted biodescriptors that characterize proteomics maps with information of charge and masses of proteins. We have also applied these eigenvector and eigenvalue maps to contrast the normal cells and cells exposed to four peroxisome proliferators, namely, clofibrate, diethylhexyl phthalate (DEHP), perfluorodecanoic acid (PFDA), and perfluoroctanoic acid (PFOA). Our complex eigenspectra show that the proteomic response induced by DEHP differs from the corresponding responses of other three chemicals consistent with their chemical structures and properties.

Algorithms↗

PubMed2005

New theoretical insight into the interactions and properties of formic acid: development of a quantum-based pair potential for formic acid.

We performed ab initio quantum-chemical studies for the development of intra- and intermolecular interaction potentials for formic acid for use in molecular-dynamics simulations of formic acid molecular crystal. The formic acid structures considered in the ab initio studies include both the cis and trans monomers which are the conformers that have been postulated as part of chains constituting liquid and crystal phases under extreme conditions. Although the cis to trans transformation is not energetically favored, the trans isomer was found as a component of stable gas-phase species. Our decomposition scheme for the interaction energy indicates that the hydrogen-bonded complexes are dominated by the Hartree-Fock forces while parallel clusters are stabilized by the electron correlation energy. The calculated three-body and higher interactions are found to be negligible, thus rationalizing the development of an atom-atom pair potential for formic acid based on high-level ab initio calculations of small formic acid clusters. Here we present an atom-atom pair potential that includes both intra- and inter molecular degrees of freedom for formic acid. The newly developed pair potential is used to examine formic acid in the condensed phase via molecular-dynamics simulations. The isothermal compression under hydrostatic pressure obtained from molecular-dynamics simulations is in good agreement with experiment. Further, the calculated equilibrium melting temperature is found to be in good agreement with experiment.

Journal Article↗

PubMed2004

Ab initio based force field and molecular dynamics simulations of crystalline TATB.

An all-atom force field for 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is presented. The classical intermolecular interaction potential for TATB is based on single-point energies determined from high-level ab initio calculations of TATB dimers. The newly developed potential function is used to examine bulk crystalline TATB via molecular dynamics simulations. The isobaric thermal expansion and isothermal compression under hydrostatic pressures obtained from the molecular dynamics simulations are in good agreement with experiment. The calculated volume-temperature expansion is almost one dimensional along the c crystallographic axis, whereas under compression, all three unit cell axes participate, albeit unequally.

Chemistry, Physical↗

PubMedDate not supplied

Prediction of cellular toxicity of halocarbons from computed chemodescriptors: a hierarchical QSAR approach.

A hierarchical quantitative structure-activity relationship (HiQSAR) approach was used to estimate toxicity and genetic toxicity for a set of 55 halocarbons using computed chemodescriptors. The descriptors consisted of topostructural (TS), topochemical (TC), geometrical, semiempirical (AM1) quantum chemical, and ab initio (STO-3G, 6-31G(d), 6-311G, 6-311G(d), and aug-cc-pVTZ) quantum chemical indices. For the two toxicity endpoints investigated, ARR and D(37), the TC indices gave the best cross-validated R(2) values. The 3-D indices also performed either as well as or slightly superior to the TC indices. For the four categories of quantum chemical indices used for the development of predictive models, the AM1 parameters gave the worst performance, and the most advanced ab initio (B3LYP/aug-CC-pVTZ) parameters gave the best results when used alone. This was also the case when the quantum chemical indices were used in the hierarchical QSAR approach for both of the toxicity endpoints, ARR and D(37). The models resulting from HiQSAR are of sufficiently good quality to estimate toxicity of halocarbons from structure.

Aspergillus niger↗

PubMedDate not supplied

A simple algorithm for unique representation of chemical structures-cyclic/acyclic functionalized achiral molecules.

An algorithm, based on "vertex priority values" has been proposed to uniquely sequence and represent connectivity matrices of chemical structures of cyclic/acyclic functionalized achiral hydrocarbons and their derivatives. In this method, "vertex priority values" have been assigned in terms of atomic weights, subgraph lengths, loops, and heteroatom contents. Subsequently, the terminal vertices have been considered upon completing the sequencing of the core vertices. This approach provides a multilayered connectivity graph, which can be put to use in comparing two or more structures or parts thereof for any given purpose. Furthermore, the basic vertex connection tables generated here are useful in the computation of characteristic matrices/topological indices and automorphism groups and in storing, sorting, and retrieving chemical structures from databases.

Journal Article↗

PubMedDate not supplied

QSAR and SAR studies on the reduction of some aromatic nitro compounds by xanthine oxidase.

This work describes QSAR and SAR studies on the reduction of 27 aromatic nitro compounds by xanthine oxidase using both distance-based topological indices and quantum molecular descriptors along with indicator parameters. The application of a multiple linear regression analysis indicated that a combination of distance-based topological indices with the ad hoc molecular descriptors and the indicator parameters yielded a statistically significant model for the activity, log K (the reduction of aromatic nitro compounds by xanthine oxidase). The final selection of a potential aromatic nitro compound for the reduction by xanthine oxidase is made by quantum molecular modeling. We have found that, among the various parameters, the quantum Mulliken charge parameters on the fourth atom or para position relative to the nitro group correlated best with the activity.

Hydrocarbons, Aromatic↗