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    Lecture-3 - Role of Chemistry in Computer Science

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    Computational chemistry uses theoretical chemistry calculations incorporated into computer programs to calculate molecular structures and properties. It can calculate properties such as geometry, energy, charge distribution, and vibrational frequencies. Computational chemistry ranges from highly accurate ab initio methods to less accurate semi-empirical and approximate molecular mechanics methods. It allows medicinal chemists to use computer power to measure molecular properties, is faster than experiments, and helps compare ligands through various parameters to guide experiments. Computational chemistry can assist experimental chemistry through computational studies or challenge experimental chemistry to discover new molecules.

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    Lecture-3 - Role of Chemistry in Computer Science

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    mdeaqub hasan
    71 views11 pages
    Computational chemistry uses theoretical chemistry calculations incorporated into computer programs to calculate molecular structures and properties. It can calculate properties such as geometry, energy, charge distribution, and vibrational frequencies. Computational chemistry ranges from highly accurate ab initio methods to less accurate semi-empirical and approximate molecular mechanics methods. It allows medicinal chemists to use computer power to measure molecular properties, is faster than experiments, and helps compare ligands through various parameters to guide experiments. Computational chemistry can assist experimental chemistry through computational studies or challenge experimental chemistry to discover new molecules.

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    Lecture-3- Role of Chemistry in Computer Science (1)

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    Computational chemistry uses theoretical chemistry calculations incorporated into computer programs to calculate molecular structures and properties. It can calculate properties such as geometry, energy, charge distribution, and vibrational frequencies. Computational chemistry ranges from highly accurate ab initio methods to less accurate semi-empirical and approximate molecular mechanics methods. It allows medicinal chemists to use computer power to measure molecular properties, is faster than experiments, and helps compare ligands through various parameters to guide experiments. Computational chemistry can assist experimental chemistry through computational studies or challenge experimental chemistry to discover new molecules.

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    71 views11 pages

    Lecture-3 - Role of Chemistry in Computer Science

    Uploaded by

    mdeaqub hasan
    Computational chemistry uses theoretical chemistry calculations incorporated into computer programs to calculate molecular structures and properties. It can calculate properties such as geometry, energy, charge distribution, and vibrational frequencies. Computational chemistry ranges from highly accurate ab initio methods to less accurate semi-empirical and approximate molecular mechanics methods. It allows medicinal chemists to use computer power to measure molecular properties, is faster than experiments, and helps compare ligands through various parameters to guide experiments. Computational chemistry can assist experimental chemistry through computational studies or challenge experimental chemistry to discover new molecules.

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    © All Rights Reserved
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    Download as pptx, pdf, or txt
    of 11

    Role of Chemistry in

    Computer Science &


    Engineering
    Week 2, Lecture 2
    Taslima Ferdaus Shuva
    Sr.Lecturer,Dept. of CSE, DSC.
    CONTENTS
    ● Uses and effects of chemistry
    ● Benefits of Chemistry
    ● Applications of Chemistry
    Uses and effects of chemistry

    Computational chemistry uses result of theoretical chemistry incorporated


    into efficient computer programmed to calculate structure and properties of
    molecule.

    It calculate the properties of molecule such as structure, relative energy,


    charge distribution, dipole moment, vibrational frequency, reactivity and other
    spectroscopic quantity.

    Computational chemistry range from highly accurate (Ab initio method to less
    accurate (semiemiprical) to very approximate (molecular mechanics).
    (ab initio and semiimpirical will be discussed later)*
    Cont.

    In the past two decades, computational molecular modeling approaches (Leach,


    2001) have emerged as important tools that can be used to predict atomic
    structure, vibrational frequencies, binding energies, heats of reaction,
    electrical properties, and mechanical properties of organic and inorganic
    materials.
    Benefits of Computational Chemistry

    1) It allows the medicinal chemist to use the computational power of computer


    for measurement of Mol. geometry , electron density, electrostatic potential
    conformational analysis, different types of energies etc..
    2) Computational chemistry is fairly cheap, it is fast compared to experiment
    3) It makes comparison of various ligands through various parameters and sets
    the actual finding.
    4)  It is environmentally safe. It does not replace experiment, which remains the
    final arbiter of truth about Nature
    Relation Between
    Chemistry and Computer
    Science
    Applications of Chemistry

    https://en.wikipedia.org/wiki/Computational_chemistry
    ● Computational studies, used to find a starting point for a laboratory synthesis, or to
    assist in understanding experimental data, such as the position and source of
    spectroscopic peaks.
    ● Computational studies, used to predict the possibility of so far entirely unknown
    molecules or to explore reaction mechanisms not readily studied via experiments.

    Thus, computational chemistry can assist the experimental chemist or it can challenge the
    experimental chemist to find entirely new chemical objects.
    Cont.

    Several major areas may be distinguished within computational chemistry:

    ● The prediction of the molecular structure of molecules by the use of the simulation of forces,
    or more accurate quantum chemical methods, to find stationary points on the energy
    surface as the position of the nuclei is varied.
    ● Storing and searching for data on chemical entities Identifying correlation between chemical
    structure and properties .
    ● Computational approaches to help in the efficient synthesis of compounds.
    ● Computational approaches to design molecules that interact in specific ways with other
    molecules(e.g. Drug design and catalysis)
    Watch:
    https://www.youtube.com/watch?v=MA9pnR6VvBw

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