INTERNATIONAL JOURNAL OF SCIENTIFIC DEVELOPMENT AND RESEARCH International Peer Reviewed & Refereed Journals, Open Access Journal ISSN Approved Journal No: 2455-2631 | Impact factor: 8.15 | ESTD Year: 2016
open access , Peer-reviewed, and Refereed Journals, Impact factor 8.15
The application of quantum mechanical (QM) methods in drug discovery is becoming increasingly popular. This is a consequence of improvements in computing hardware, which have led to advances in QM-algorithm development and new applications of QM methods. The first-principles nature of quantum mechanics requires no implicit parameterization, and therefore should allow for the calculation of highly accurate molecular geometries and properties. However, in reality this level of accuracy needs to be balanced with the high computational expense of precise calculations as well as the rigorous pace of drug-discovery research. As a result, a number of approximations are required, resulting in numerous methodological developments in QM. This has spurred the development of QM methods for many computer-aided drug-discovery problems, such as describing molecular interactions, providing estimates of binding affinities, determining ligand energies, refining molecular geometries, scoring of docked protein–ligand poses, describing molecular similarity, and deriving descriptors for quantitative structure–activity relationships.
Keywords:
Quantam Mechanics (QM), Computer Aided Drug Design (CADD), QSAR.
Cite Article:
"QUANTAM MECHANICAL APPLICATIONS IN DRUG DISCOVERY", International Journal of Science & Engineering Development Research (www.ijsdr.org), ISSN:2455-2631, Vol.8, Issue 1, page no.755 - 760, January-2023, Available :http://www.ijsdr.org/papers/IJSDR2301123.pdf
Downloads:
000336257
Publication Details:
Published Paper ID: IJSDR2301123
Registration ID:203639
Published In: Volume 8 Issue 1, January-2023
DOI (Digital Object Identifier):
Page No: 755 - 760
Publisher: IJSDR | www.ijsdr.org
ISSN Number: 2455-2631
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