Perspective on the current state-of-the-art of quantum computing for drug discovery applications
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum
computing is a fast evolving technology that promises to completely shift the computational …
computing is a fast evolving technology that promises to completely shift the computational …
The quantum chemical cluster approach in biocatalysis
Conspectus The quantum chemical cluster approach has been used for modeling enzyme
active sites and reaction mechanisms for more than two decades. In this methodology, a …
active sites and reaction mechanisms for more than two decades. In this methodology, a …
[HTML][HTML] CREST—A program for the exploration of low-energy molecular chemical space
Conformer–rotamer sampling tool (CREST) is an open-source program for the efficient and
automated exploration of molecular chemical space. Originally developed in Pracht et …
automated exploration of molecular chemical space. Originally developed in Pracht et …
Review on the QM/MM methodologies and their application to metalloproteins
The multiscaling quantum mechanics/molecular mechanics (QM/MM) approach was
introduced in 1976, while the extensive acceptance of this methodology started in the 1990s …
introduced in 1976, while the extensive acceptance of this methodology started in the 1990s …
Navigating the landscape of enzyme design: from molecular simulations to machine learning
J Zhou, M Huang - Chemical Society Reviews, 2024 - pubs.rsc.org
Global environmental issues and sustainable development call for new technologies for fine
chemical synthesis and waste valorization. Biocatalysis has attracted great attention as the …
chemical synthesis and waste valorization. Biocatalysis has attracted great attention as the …
Substrate conformational switch enables the stereoselective dimerization in P450 NascB: insights from molecular dynamics simulations and quantum mechanical …
P450 NascB catalyzes the coupling of cyclo-(l-tryptophan-l-proline)(1) to generate (−)-
naseseazine C (2) through intramolecular C–N bond formation and intermolecular C–C …
naseseazine C (2) through intramolecular C–N bond formation and intermolecular C–C …
Applications of density functional theory in COVID-19 drug modeling
The rapidly evolving Coronavirus 2019 (COVID-19) pandemic has led to millions of deaths
around the world, highlighting the pressing need to develop effective antiviral …
around the world, highlighting the pressing need to develop effective antiviral …
Using data science for mechanistic insights and selectivity predictions in a non-natural biocatalytic reaction
HD Clements, AR Flynn, BT Nicholls… - Journal of the …, 2023 - ACS Publications
The study of non-natural biocatalytic transformations relies heavily on empirical methods,
such as directed evolution, for identifying improved variants. Although exceptionally …
such as directed evolution, for identifying improved variants. Although exceptionally …
Universal QM/MM approaches for general nanoscale applications
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …
chemical phenomena in complex molecular environments. Whereas this modeling approach …
Modeling enzymatic enantioselectivity using quantum chemical methodology
The computational study of enantioselective reactions is a challenging task that requires
high accuracy, as very small energy differences have to be reproduced. Quantum chemical …
high accuracy, as very small energy differences have to be reproduced. Quantum chemical …