Proteomics, networks and connectivity indices
Describing the connectivity of chemical and/or biological systems using networks is a
straight gate for the introduction of mathematical tools in proteomics. Networks, in some …
straight gate for the introduction of mathematical tools in proteomics. Networks, in some …
Hydrophobicity-shake flasks, protein folding and drug discovery
Hydrophobic interactions are some of the most important interactions in nature. They are the
primary driving force in a number of phenomena. This is mostly an entropic effect and can …
primary driving force in a number of phenomena. This is mostly an entropic effect and can …
Protein folding in simplified models with estimation of distribution algorithms
Simplified lattice models have played an important role in protein structure prediction and
protein folding problems. These models can be useful for an initial approximation of the …
protein folding problems. These models can be useful for an initial approximation of the …
A replica exchange Monte Carlo algorithm for protein folding in the HP model
Background The ab initio protein folding problem consists of predicting protein tertiary
structure from a given amino acid sequence by minimizing an energy function; it is one of the …
structure from a given amino acid sequence by minimizing an energy function; it is one of the …
HP-Lattice QSAR for dynein proteins: experimental proteomics (2D-electrophoresis, mass spectrometry) and theoretic study of a Leishmania infantum sequence
MA Dea-Ayuela, Y Pérez-Castillo… - Bioorganic & medicinal …, 2008 - Elsevier
The toxicity and inefficacy of actual organic drugs against Leishmaniosis justify research
projects to find new molecular targets in Leishmania species including Leishmania infantum …
projects to find new molecular targets in Leishmania species including Leishmania infantum …
CPSP-tools–Exact and complete algorithms for high-throughput 3D lattice protein studies
Background The principles of protein folding and evolution pose problems of very high
inherent complexity. Often these problems are tackled using simplified protein models, eg …
inherent complexity. Often these problems are tackled using simplified protein models, eg …
QSAR models for proteins of parasitic organisms, plants and human guests: theory, applications, legal protection, taxes, and regulatory issues
The Quantitative Structure-Property Relationship (QSPR) models based on Graph or
Network theory are important to represent and predict interesting properties of low-molecular …
Network theory are important to represent and predict interesting properties of low-molecular …
MMM-QSAR Recognition of Ribonucleases without Alignment: Comparison with an HMM Model and Isolation from Schizosaccharomyces pombe, Prediction, and …
The study of type III RNases constitutes an important area in molecular biology. It is known
that the pac1+ gene encodes a particular RNase III that shares low amino acid similarity with …
that the pac1+ gene encodes a particular RNase III that shares low amino acid similarity with …
Scoring function for DNA–drug docking of anticancer and antiparasitic compounds based on spectral moments of 2D lattice graphs for molecular dynamics trajectories
We introduce here a new class of invariants for MD trajectories based on the spectral
moments πk (L) of the Markov matrix associated to lattice network-like (LN) graph …
moments πk (L) of the Markov matrix associated to lattice network-like (LN) graph …
Classifying proteinlike sequences in arbitrary lattice protein models using LatPack
Knowledge of a protein's three‐dimensional native structure is vital in determining its
chemical properties and functionality. However, experimental methods to determine …
chemical properties and functionality. However, experimental methods to determine …