Concept
PubChem
Publications associées (30)
Expanding computational biochemistry towards complex and non-natural compounds
In the beginning was the metabolism. The biochemical processes that make life possible transformed the soup of chemicals into the life on Earth we know today. Since then, living organisms have evolved, and life on Earth has become more complex. Living orga ...
EPFL2023Supplementary datasets for "ARBRE: Computational resource to predict pathways towards industrially important aromatic compounds"
Vassily Hatzimanikatis, Homa Mohammadi Peyhani, Anastasia Sveshnikova
Supplementary datasets accompanying the manuscript "ARBRE: Computational resource to predict pathways towards industrially important aromatic compounds" published in the Metabolic Engineering Journal (https://doi.org/10.1016/j.ymben.2022.03.013). In line w ...
EPFL Infoscience2022Hetero-Bis-Conjugation of Bioactive Molecules to Half-Sandwich Ruthenium(II) and Iridium(III) Complexes Provides Synergic Effects in Cancer Cell Cytotoxicity
Paul Joseph Dyson, Lucinda Kate Batchelor, Mouna Hadiji
Four bipyridine-type ligands variably derivatized with two bioactive groups (taken from ethacrynic acid, flurbiprofen, biotin, and benzylpenicillin) were prepared via sequential esterification steps from commercial 2,2'-bipyridine-4,4'-dicarboxylic acid an ...
AMER CHEMICAL SOC2021Observation of Weyl Nodes in Robust Type-II Weyl Semimetal WP2
Oleg Yazyev, Quansheng Wu, Joël Mesot, Gabriel Albert Autes
Distinct to type-I Weyl semimetals (WSMs) that host quasiparticles described by the Weyl equation, the energy dispersion of quasiparticles in type-II WSMs violates Lorentz invariance and the Weyl cones in the momentum space are tilted. Since it was propose ...
AMER PHYSICAL SOC2019Exploring chemodiversity in metabolism towards the selective integration of chemistry into biology
Vassily Hatzimanikatis, Jasmin Maria Hafner, Noushin Hadadi
The availability of different levels of omics data helps us to observe cells with higher resolution and from different perspectives. Consequently, the computational exploration of metabolism gained more importance in the last decade to make sense of newly ...
2017In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis
Berend Smit, Kyriakos Stylianou, Matthew David Witman, Samantha Lynn Anderson
In this work we present the in silico design of metal-organic frameworks (MOFs) exhibiting 1-dimensional rod topologies. We introduce an algorithm for construction of this family of MOF topologies, and illustrate its application for enumerating MOF-74-type ...
Royal Soc Chemistry2016MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of Drug Bank, ChEMBL, Pub Chem, GDB-11, and GDB-13
The MQN-mapplet is a Java application giving access to the structure of small molecules in large databases via color-coded maps of their chemical space. These maps are projections from a 42-dimensional property space defined by 42 integer value descriptors ...
Amer Chemical Soc2013The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites
D. functional theory (DFT) has progressively emerged in the last 40 years as a leading methodol. for the modeling and simulation of chem. systems. In this paper, some historical landmarks in the development of this method are outlined, emphasizing on its m ...
2006Inorganic chemistry 2003
A review. The article deals with recent highlights in inorg. chem. published in the year 2003. The chem. of the main group elements is treated. Special emphasis is laid on the structures of clusters of IVA elements and prototypical small mols. [on SciFinde ...
2004Chemical reaction technology
A comprehensive review. The kinetics of various types of chem. reactions and the influence of transport processes on the effective reaction velocity (macrokinetics) are described. A survey is given on methods to det. the kinetics of reactions. Criteria for ...
Wiley2004