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Análise da interação molecular proteína-herbicida através de simulação computacional: aplicação no desenvolvimento de nanobiossensores
(Universidade Federal de São CarlosBRUFSCarPrograma de Pós-Graduação em Química - PPGQ, 2013-04-29)
In this study, our goal was evaluate the interactive forces between the Atomic force microscope tip (AFM tip) and an important enzyme responsible to fatty acids synthesis in all living beings (Acetyl CoA Carboxylase - fic ...
The insecticide fipronil affects the physical properties of model membranes: A combined experimental and molecular dynamics simulations study in Langmuir monolayers
(Elsevier Science, 2020-10-01)
Fipronil is a widely used commercial insecticide whose action mechanism consists in blocking the influx of chloride ions through the γ-aminobutyric acid type A receptor (GABAA-R), an integral membrane protein. The present ...
MONOMER UNITS DIFFERENTIATED SOLVATION IN AN ACRYLIC ACID CROSSLINKED POLYELECTROLYTE. A COMBINED HF/MD STUDY&
(Sociedad Chilena de Química, 2001)
Trypsinogen activation as observed in accelerated molecular dynamics simulations
(Wiley, 2014-08)
Serine proteases are involved in many fundamental physiological processes, and control of their activity mainly results from the fact that they are synthetized in an inactive form that becomes active upon cleavage. Three ...
Uncertainties and temperature correction in molecular dynamic simulations of dielectric properties of condensed polar systems
(Elsevier Science, 2019-03-15)
A robust, simple and fast procedure for the calculation of uncertainties in static relative permittivity (ε s ) computed via molecular dynamics (MD) is proposed. It arises as a direct application of well founded statistical ...
Deep Learning Unravels a Dynamic Hierarchy While Empowering molecular Dynamics Simulations
(Wiley VCH Verlag, 2020-02-13)
Molecular dynamics (MD) provide predictive understanding of the behavior of condensed matter. However, its true potential remains largely untested because relevant timescales are often inaccessible, limited portions of ...
Polarization effects in molecular dynamics simulations of glass-formers Ca(NO(3))(2)center dot nH(2)O, n=4, 6, and 8
(AMER INST PHYSICS, 2010)
Thermodynamics, equilibrium structure, and dynamics of glass-forming liquids Ca(NO(3))(2)center dot nH(2)O, n=4, 6, and 8, have been investigated by molecular dynamics (MD) simulations. A polarizable model was considered ...
Molecular modeling studies demonstrate key mutations that could affect the ligand recognition by influenza AH1N1 neuraminidase
(Springer, 2015)
The goal of this study was to identify neuraminidase (NA) residue mutants from human influenza AH1N1 using sequences from 1918 to 2012. Multiple alignment studies of complete NA sequences (5732) were performed. Subsequently, ...
Las Palmeras Molecular Dynamics: A flexible and modular molecular dynamics code
(ELSEVIER SCIENCE BV, 2010-08-25)
Las Palmeras Molecular Dynamics (LPMD) is a highly modular and extensible molecular dynamics (MD)
code using interatomic potential functions. LPMD is able to perform equilibrium MD simulations of bulk
crystalline solids, ...
Tetrahydroisoquinolines acting as dopaminergic ligands: a molecular modeling study using MD simulations and QM calculations
(Springer Verlag Berlín, 2012-02)
A molecular modeling study on 16 1-benzyl tetrahydroisoquinolines (BTHIQs) acting as dopaminergic ligands was carried out. By combining molecular dynamics simulations with ab initio and density functional theory (DFT) ...