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Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules
(WILEY-BLACKWELLHOBOKEN, 2013-08-02)
Some atomic multipoles (charges, dipoles and quadrupoles) from the Quantum Theory of Atoms in Molecules (QTAIM) and CHELPG charges are used to investigate interactions between a proton and a molecule (F2, Cl2, BF, AlF, ...
Electrostatic contributions to thermodynamic properties of aqueous ions from electrostatic potentials defined in the context of density functional theory
(1993)
Density functional theory provides physically meaningful ionic radii to build up electrostatic potentials for singly charged negative and positive monoatomic ions. On the basis of these electrostatic potentials, electrostatic ...
Statistical thermodynamics of liquids using the Monte Carlo method. I. Methodology.
(Soc Brasileira QuimicaSao PauloBrasil, 1999)
Effect of the electrostatic potential on the internalization mechanism of cell penetrating peptides derived from TIRAP
(2012)
In order to develop future therapeutic applications for cell penetrating peptides (CPPs), it is essential to characterize their internalization mechanisms, as they might affect the stability and the accessibility of the ...
Functional analysis of toxins by clustering of their electrostatic potentials
(Ediciones Universidad Simón BolívarFacultad Ciencias Básicas y BiomédicasPrograma de Maestría en genética, 2018-12)
This is the first time, to our knowledge, that a structural description of the function of protein toxins has been addressed from a new perspective living behind the traditional approach of using common characteristic like ...
Mutantelec: An In Silico Mutation Simulation Platform for Comparative Electrostatic Potential Profiling of Proteins
(2017)
The electrostatic potential plays a key role in many biological processes like determining the affinity of a ligand to a given protein target, and they are responsible for the catalytic activity of many enzymes. Understanding ...