All Outputs (8)

Quantum Chemical Characterization of Rotamerism in Thio-Michael Additions for Targeted Covalent Inhibitors (2024)
Journal Article
Chaudhuri, S., M. Rogers, D., J. Hayes, C., Inzani, K., & D. Hirst, J. (2024). Quantum Chemical Characterization of Rotamerism in Thio-Michael Additions for Targeted Covalent Inhibitors. Journal of Chemical Information and Modeling, https://doi.org/10.1021/acs.jcim.4c01379

Myotonic dystrophy type I (DM1) is the most common form of adult muscular dystrophy and is a severe condition with no treatment currently available. Recently, small-molecule ligands have been developed as targeted covalent inhibitors that have some s... Read More about Quantum Chemical Characterization of Rotamerism in Thio-Michael Additions for Targeted Covalent Inhibitors.

Theoretical Study on the Biosynthesis of the Mandapamates: Mechanistic Insights Using Density Functional Theory (2024)
Journal Article
Wang, D., Pattenden, G., Fow, K. L., Stocks, M. J., Hirst, J. D., & Tang, B. (2024). Theoretical Study on the Biosynthesis of the Mandapamates: Mechanistic Insights Using Density Functional Theory. Journal of Organic Chemistry, https://doi.org/10.1021/acs.joc.4c00859

Density functional theory (B3LYP-D3(BJ) and ωB97XD) calculations have been used to assess the stereochemical outcomes of the proposed transannular [4 + 2] cycloaddition pathway for the biosynthesis of mandapamate and isomandapamate from macrocyclic i... Read More about Theoretical Study on the Biosynthesis of the Mandapamates: Mechanistic Insights Using Density Functional Theory.

An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins (2024)
Journal Article
Rogers, D. M., Do, H., & Hirst, J. D. (2024). An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins. Journal of Physical Chemistry B, 128(30), 7350-7361. https://doi.org/10.1021/acs.jpcb.4c02582

We advance the quality of first-principles calculations of protein electronic circular dichroism (CD) through an amelioration of a key deficiency of a previous procedure that involved diabatization of electronic states on the amide chromophore (to ob... Read More about An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins.

Artificial intelligence for small molecule anticancer drug discovery (2024)
Journal Article
Duo, L., Liu, Y., Ren, J., Tang, B., & Hirst, J. D. (2024). Artificial intelligence for small molecule anticancer drug discovery. Expert Opinion on Drug Discovery, 19(8), 933-948. https://doi.org/10.1080/17460441.2024.2367014

Introduction: The transition from conventional cytotoxic chemotherapy to targeted cancer therapy with small-molecule anticancer drugs has enhanced treatment outcomes. This approach, which now dominates cancer treatment, has several advantages. Despit... Read More about Artificial intelligence for small molecule anticancer drug discovery.

Solvent flashcards: a visualisation tool for sustainable chemistry. (2024)
Journal Article
Heeley, J., Boobier, S., & Hirst, J. D. (2024). Solvent flashcards: a visualisation tool for sustainable chemistry. Journal of Cheminformatics, 16(1), Article 60. https://doi.org/10.1186/s13321-024-00854-9

Selecting greener solvents during experiment design is imperative for greener chemistry. While many solvent selection guides are currently used in the pharmaceutical industry, these are often paper-based guides which can make it difficult to identify... Read More about Solvent flashcards: a visualisation tool for sustainable chemistry..

Machine learning insights into predicting biogas separation in metal-organic frameworks (2024)
Journal Article
Cooley, I., Boobier, S., Hirst, J. D., & Besley, E. (2024). Machine learning insights into predicting biogas separation in metal-organic frameworks. Communications Chemistry, 7(1), Article 102. https://doi.org/10.1038/s42004-024-01166-7

Breakthroughs in efficient use of biogas fuel depend on successful separation of carbon dioxide/methane streams and identification of appropriate separation materials. In this work, machine learning models are trained to predict biogas separation pro... Read More about Machine learning insights into predicting biogas separation in metal-organic frameworks.

Discovery of novel SOS1 inhibitors using machine learning (2024)
Journal Article
Duo, L., Chen, Y., Liu, Q., Ma, Z., Farjudian, A., Yong Ho, W., …Tang, B. (2024). Discovery of novel SOS1 inhibitors using machine learning. RSC Medicinal Chemistry, 15(4), 1392-1403. https://doi.org/10.1039/D4MD00063C

Overactivation of the rat sarcoma virus (RAS) signaling is responsible for 30% of all human malignancies. Son of sevenless 1 (SOS1), a crucial node in the RAS signaling pathway, could modulate RAS activation, offering a promising therapeutic strategy... Read More about Discovery of novel SOS1 inhibitors using machine learning.

Applications of Quantum Chemistry in Biomimetic Syntheses of Polycyclic Furanocembrane Derivatives (2024)
Journal Article
Wang, D., Zhou, T., Ren, J., Hirst, J., Gao, Z., & Tang, B. (2024). Applications of Quantum Chemistry in Biomimetic Syntheses of Polycyclic Furanocembrane Derivatives. SYNLETT, https://doi.org/10.1055/a-2239-6577

This paper summarizes the guidance provided by quantum chemical calculations to the biomimetic syntheses of polycyclic marine furanocembrane derivatives. Polycyclic furanocembrane derivatives are a group of structurally complex and biologically impor... Read More about Applications of Quantum Chemistry in Biomimetic Syntheses of Polycyclic Furanocembrane Derivatives.