Editing Computational chemistry (section)

=== Drug development ===
Computational chemistry is used in [[drug development]] to model potentially useful drug molecules and help companies save time and cost in drug development. The drug discovery process involves analyzing data, finding ways to improve current molecules, finding synthetic routes, and testing those molecules.<ref name="doi.org"/> Computational chemistry helps with this process by giving predictions of which experiments would be best to do without conducting other experiments. Computational methods can also find values that are difficult to find experimentally like [[Acid dissociation constant|pKa]]'s of compounds.<ref>{{Cite journal |last1=van Vlijmen |first1=Herman |last2=Desjarlais |first2=Renee L. |last3=Mirzadegan |first3=Tara |date=March 2017 |title=Computational chemistry at Janssen |url=https://pubmed.ncbi.nlm.nih.gov/27995515/ |journal=Journal of Computer-Aided Molecular Design |volume=31 |issue=3 |pages=267–273 |doi=10.1007/s10822-016-9998-9 |issn=1573-4951 |pmid=27995515|bibcode=2017JCAMD..31..267V |s2cid=207166545 }}</ref> Methods like density functional theory can be used to model drug molecules and find their properties, like their [[HOMO and LUMO|HOMO and LUMO energies]] and molecular orbitals.  Computational chemists also help companies with developing informatics, infrastructure and designs of drugs.<ref>{{Cite journal |last1=Ahmad |first1=Imad |last2=Kuznetsov |first2=Aleksey E. |last3=Pirzada |first3=Abdul Saboor |last4=Alsharif |first4=Khalaf F. |last5=Daglia |first5=Maria |last6=Khan |first6=Haroon |date=2023 |title=Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches |journal=Frontiers in Chemistry |volume=11 |bibcode=2023FrCh...1145974A |doi=10.3389/fchem.2023.1145974 |issn=2296-2646 |pmc=10133580 |pmid=37123881 |doi-access=free}}</ref>

Aside from drug synthesis, [[drug carrier]]s are also researched by computational chemists for [[nanomaterials]]. It allows researchers to simulate environments to test the effectiveness and stability of drug carriers. Understanding how water interacts with these nanomaterials ensures stability of the material in human bodies. These computational simulations help researchers optimize the material find the best way to structure these nanomaterials before making them.<ref>{{Cite journal |last1=El-Mageed |first1=H. R. Abd |last2=Mustafa |first2=F. M. |last3=Abdel-Latif |first3=Mahmoud K. |date=2022-01-02 |title=Boron nitride nanoclusters, nanoparticles and nanotubes as a drug carrier for isoniazid anti-tuberculosis drug, computational chemistry approaches |url=https://www.tandfonline.com/doi/full/10.1080/07391102.2020.1814871 |journal=Journal of Biomolecular Structure and Dynamics |language=en |volume=40 |issue=1 |pages=226–235 |doi=10.1080/07391102.2020.1814871 |issn=0739-1102 |pmid=32870128 |s2cid=221403943}}</ref>