Kötter, Alex Allenspach, Stephan Grebner, Christoph Matter, Hans Hiss, Jan A Schneider, Gisbert Hessler, Gerhard
Published in
Chembiochem : a European journal of chemical biology
Machine learning models support computer-aided molecular design and compound optimization. However, the initial phases of drug discovery often face a scarcity of training data for these models. Meta-learning has emerged as a potentially promising strategy, harnessing the wealth of structure-activity data available for known targets to facilitate ef...
S. Mattos, Rafael Mukherjee, Saikat Barbatti, Mario
Nonadiabatic molecular dynamics plays an essential role in exploring the time evolution of molecular systems. Various methods have been developed for this study, with varying accuracy and computational cost. One very successful among them is Trajectory Surface Hopping, which propagates nuclei as classical trajectories using forces from a quantum de...
Eisenstein, Odile
Nucleophilic addition to carbonyl groups is one of the most important reactions in organic synthesis. In the case of a prochiral carbonyl group, the preference for the addition of a nucleophile to one face of the ? system leads to unequal amounts of the two possible diastereoisomers. The mechanism of this reaction for various nucleophiles (especial...
Fransén, Lina Tran, Thierry Nandi, Saikat Vacher, Morgane
Photoionized and electronically excited ethylene \ce{C2H4+} can undergo \ce{H}-loss, \ce{H2}-loss, and ethylene-ethylidene isomerization, where the latter entails a hydrogen migration. Recent pioneering experiments with few-femtosecond extreme ultraviolet pulses and complementary theoretical studies have shed light on the photodynamics of this prot...
Pavlinac, Ida Bocek; Persoons, Leentje; 47655; Daelemans, Dirk; 18154; Starcevic, Kristina; Vianello, Robert; Hranjec, Marijana;
We present the design, synthesis, computational analysis, and biological assessment of several acrylonitrile derived imidazo[4,5-b]pyridines, which were evaluated for their anticancer and antioxidant properties. Our aim was to explore how the number of hydroxy groups and the nature of nitrogen substituents influence their biological activity. The p...
Franke, Madison Arsala, Selsela Tahiry, Frozan Gingras, Simon-Olivier Sharma, Arun K.
Asphaltenes, a distinct class of molecules found in crude oil, exhibit insolubility in nonpolar solvents like n-heptane but are soluble in aromatic solvents such as toluene and benzene. Understanding asphaltenes is crucial in the petroleum industry due to their detrimental effects on oil processing, resulting in significant economic losses and prod...
Carare, Vlad
The sulphur phase diagram is one of the most complex ones of all elemental systems, competing with that of carbon. The flexibility of the bonds allows for a variety of motifs: rings of 5 or more atoms in various conformations, short diradical chains and thousands-atoms long polymers to name a few; which give rise to a plethora of structures: molecu...
Anderson, Michelle
Understanding reaction dynamics in chemical systems is the first step towards manipulating those reactions to improve efficiency or avoid undesired products. Computational modeling plays a central role in the understanding of reaction dynamics, with that role ever increasing as computational power grows. Such modeling remains challenging, however. ...
Shub, Laura
With the growth of biological and chemical datasets and the development of novel computational techniques, applications of artificial intelligence (AI) and machine learning (ML) methods that leverage these datasets to assist experimentalists become more critical than ever. This dissertation presents an overview of commonly used AL/ML tools for mole...
Jayapurna, Ivan Ferdo
Water pollution, climate change, and human health are among many critical challenges that biodegradable plastics can help solve. The ideal plastic can be rapidly produced in large volumes with flexible dimensionality, as well as rapidly degraded to molecular products to avoid micro- and nano-plastic generation. Synthetic polymers offer desirable pr...
