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Biological Activity and Toxicity: A Conceptual DFT Approach

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Applications of Density Functional Theory to Biological and Bioinorganic Chemistry

Part of the book series: Structure and Bonding ((STRUCTURE,volume 150))

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Abbreviations

3D-MEDNEs:

Three-dimensional Markovian electron delocalization negentropies

3D-QSAR:

Three-dimensional quantitative structure activity relationship

ADME:

Allied toxicological physicochemical and absorption Disposition Metabolism and Excretion

AHH:

Aryl hydrocarbon hydroxylase

Amax:

Maximum acceptor superdelocalizability

ArHs:

Aryl-hydrocarbon receptors

CDFT:

Conceptual density functional theory

CoMFA:

Comparative molecular field analysis

CPs:

Chlorophenols

DFT:

Density functional theory

DNA:

Deoxyribonucleic acid

EPR:

Electron paramagnetic resonance

ESIP:

Element specific influence parameter

HCV:

Hepatitis C Virus

HIV:

Human Immunodeficiency Virus

HPA:

Hirschfield population analysis

MD:

Molecular dynamics

MEP:

Minimum electrophilicity principle

MMP:

Minimum magnetizability principle

MPA:

Mulliken population analysis

MPP:

Minimum polarizability principle

MTD:

Minimum topological difference

NICS:

Nucleus independent chemical shift

NMR:

Nuclear magnetic resonance

NPA:

Natural population analysis

NQR:

Nuclear quadruple resonance

PCA:

Principal component analysis

PCBs:

Polychlorinated biphenyls

PCDFs:

Polychlorinated dibenzofurans

PMH:

Principle of maximum hardness

QC:

Quantum chemistry

QM/MM:

Quantum mechanical/molecular mechanics

QSAR:

Quantitative structure–activity relationship

QSPR:

Quantitative structure–property relationship

QSRR:

Quantitative structure–retention relationships

QSTR:

Quantitative structure–toxicity relationship

QTMS:

Quantum topological molecular similarity

SAR:

Structure–activity relationship

SCC-DFTB:

Self-consistent charge density functional tight binding

SCF-MO:

Self-consistent field molecular orbital

STR:

Structure toxicity relationship

TQSI:

Topological quantum similarity index

VSMP:

Variable selection and modeling method based on the prediction

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Acknowledgments

The authors thank Prof. Dr. Mihai V. Putz for inviting them to contribute a chapter in this book. P.K.C. thanks DST, New Delhi, for the J. C. Bose National Fellowship. S.P. thanks CSIR, New Delhi, for financial assistance.

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Authors and Affiliations

  1. Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur, 721302, India

    Arindam Chakraborty, Sudip Pan & Pratim K. Chattaraj

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  1. Arindam Chakraborty
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  2. Sudip Pan
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  3. Pratim K. Chattaraj
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Correspondence to Pratim K. Chattaraj .

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  1. , Structural and Computational Physical-Ch, West University of Timisoara, Str. Pestalozzi, No. 16, Timis¸oara, 300115, Romania

    Mihai V. Putz

  2. , Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, United Kingdom

    D. Michael P. Mingos

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Chakraborty, A., Pan, S., Chattaraj, P.K. (2013). Biological Activity and Toxicity: A Conceptual DFT Approach. In: Putz, M., Mingos, D. (eds) Applications of Density Functional Theory to Biological and Bioinorganic Chemistry. Structure and Bonding, vol 150. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-32750-6_5

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