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Eugenio J. Llanos

Eugenio J. Llanos
Corporación SCIO, Colombia · Biomathematics

Chemist

About

56
Publications
8,961
Reads
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295
Citations

Publications

Publications (56)
Article
Full-text available
The periodic system, which intertwines order and similarity among chemical elements, arose from knowledge about substances constituting the chemical space. Little is known, however, about how the expansion of the space contributed to the emergence of the system—formulated in the 1860s. Here, we show by analyzing the space between 1800 and 1869 that...
Article
The molecular structure of membrane lipids is formed by mono- or polyunsaturations on their aliphatic tails that make them susceptible to oxidation, facilitating the incorporation of hydroperoxide (R-OOH) functional groups. Such groups promote changes in both composition and complexity of the membrane significantly modifying its physicochemical pro...
Preprint
Full-text available
The periodic system arose from knowledge about substances, which constitute the chemical space. Despite the importance of this interplay, little is known about how the expanding space affected the system. Here we show, by analysing the space between 1800 and 1869, how the periodic system evolved until its formulation. We found that after an unstabl...
Preprint
The periodic system arose from knowledge about substances, which constitute the chemical space. Despite the importance of this interplay, little is known about how the expanding space affected the system. Here we show, by analysing the space between 1800 and 1869, how the periodic system evolved until its formulation. We found that after an unstabl...
Conference Paper
Full-text available
The collection of every species reported up to date constitutes the so-called Chemi- cal Space (CS). This space currently comprises well over 30 million substances and is growing exponentially [2]. In order to characterize this ever-growing space, chemists seek for similarity of substances on the CS based on the way they combine [3]. Mendeleev’s wo...
Preprint
Full-text available
Meyer and Mendeleev came across with their periodic systems by classifying and ordering the known elements by about 1869. Order and similarity were based on knowledge of chemical compounds, which gathered together constitute the chemical space by 1869. Despite its importance, very little is known about the size and diversity of this space and even...
Preprint
Full-text available
Mendeleev came across with his first attempt to a periodic system by classifying and ordering the known elements by 1869. Order and similarity were based on knowledge of chemical compounds, which gathered together constitute the chemical space by 1869. Despite its importance, very little is known about the size and diversity of this space and even...
Article
Chemical research unveils the structure of chemical space, spanned by all chemical species, as documented in more than 200 y of scientific literature, now available in electronic databases. Very little is known, however, about the large-scale patterns of this exploration. Here we show, by analyzing millions of reac- tions stored in the Reaxys datab...
Article
Full-text available
Background Hierarchical cluster analysis (HCA) is a widely used classificatory technique in many areas of scientific knowledge. Applications usually yield a dendrogram from an HCA run over a given data set, using a grouping algorithm and a similarity measure. However, even when such parameters are fixed, ties in proximity (i.e. two equidistant clus...
Chapter
Similarity studies are important for chemistry and their applications range from the periodic table to the screening of large databases in the searching for new drugs. In this later case, it is assumed that similarity in molecular structure is related to similarity in reactivity. However, we state that structural formulas can be regarded as abstrac...
Chapter
Full-text available
Similarity studies are important for chemistry and their applications range from the periodic table to the screening of large databases in the searching for new drugs. In this later case, it is assumed that similarity in molecular structure is related to similarity in reactivity. However, we state that structural formulas can be regarded as abstrac...
Article
We thought an appropriate way to celebrate the seminal contribution of Kier is to explore his influence on science, looking for the impact of his research through the citation of his scientific production. From a bibliometric approach the impact of Kier's work is addressed as an individual within a community. Reviewing data from his curriculum vita...
Article
We discussed three dissimilarity measures between dendrograms defined over the same set, they are triples, partition, and cluster indices. All of them decompose the dendrograms into subsets. In the case of triples and partition indices, these subsets correspond to binary partitions containing some clusters, while in the cluster index, a novel dissi...
Chapter
Full-text available
El libro de investigación y las formas de establecer sus calidades editoriales y científicas constituyen el objeto de este capítulo; nace de una revisión exploratoria cuya intención era dibujar un panorama de la producción editorial de la Universidad de los Andes, identificando aspectos claves para la construcción de una noción de libro de investig...
Article
We carried out a mathematical study of 72 chemical elements taking advantage of the chemotopological method. We selected 128 properties to define the elements (physico-chemical, geochemical and chemical properties). Then, we looked for correlated properties and we reduced the number of them to 90. In this way we defined each element as a 90-tuple....
Article
We describe a mathematical methodology to endow a set of chemical interest with a topology. The procedure starts from a hierarchical classification of the set in a dendrogram (complete binary tree). Then, we cut “branches” of the tree by means of a mathematical procedure and we build up a basis for a topology with these branches. Finally, we show t...
Article
We carried out a topological study of the Space of Chemical Elements, SCE, based on a clustering analysis of 72 elements, each one defined by a vector of 31 properties. We looked for neighborhoods, boundaries, and other topological properties of the SCE. Among the results one sees the well-known patterns of the Periodic Table and relationships such...
Article
Full-text available
We present a new method to explore interactions between peptides and major histocompatibility complex (MHC) molecules using the resultant vector of the three principal multipole terms of the electrostatic field expansion. Being that molecular interactions are driven by electrostatic interactions, we applied quantum chemistry methods to better under...
Article
We explored amino acid side chains from a quantum mechanical perspective in order to identify molecular similarities and differences, for the purpose of exploring the de novo design of peptidic sequences with desired biochemical reactivities. Charge densities for the 20 genetically encoded amino acids in both α and β conformations were partitioned...
Article
Functional and structural analyses of major histocompatibility complex (MHC) class I molecules of the Aotus genus are necessary to validate it as a solid animal model for biomedical research. We thus isolated, cloned and sequenced exons 2 and 3 from three Aotus species (A. nancymaae, A. nigriceps and A. vociferans). We found 24 sequences, which div...
Article
The aim of this work is to construct a tool to assist in the prediction of peptidic properties resulting from the exchange of two amino acids in a proteic chain. In the past others have used experimental properties for this purpose. However, the nature of these data sets severely limits their access to important properties pertaining to secondary s...

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Projects

Projects (3)
Project
Computational history of chemistry
Project
To develop mathematical and statistical tools to extract knowledge from data.