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Polarization Effects on Peptide Conformations at Water]Membrane Interface by Molecular Dynamics Simulation
(Journal of Computational Chemistry, 1999)
A Method for Detection of Water Permeation Events in Molecular Dynamics Simulations of Lipid Bilayers
(2022-06-01)
The cell membrane is one of the most important structures of life. Understanding its functioning is essential for several human knowledge areas, mainly how it controls the efflux of substances between the cytoplasm and the ...
Clustering and fluidization in a one-dimensional granular system: molecular dynamics and direct-simulation monte carlo method
(AMERICAN PHYSICAL SOCIETY, 2001)
Molecular dynamics simulations of AOT-water/formamide reverse micelles: Structural and dynamical properties
(Amer Inst PhysicsMelvilleEUA, 2008)
Development of a nanostructured lipid carrier (nlc) by a low-energy method, comparison of release kinetics and molecular dynamics simulation
(MDPI, 2021)
Lipid nanocarriers have a great potential for improving the physicochemical characteristics and behavior of poorly water-soluble drugs, such as aqueous dispersibility and oral bioavailability. This investigation presents ...
Steric constraints as folding coadjuvant
(2003-03-01)
Through the analyses of the Miyazawa-Jernigan matrix it has been shown that the hydrophobic effect generates the dominant driving force for protein folding. By using both lattice and off-lattice models, it is shown that ...
Steric constraints as folding coadjuvant
(2003-03-01)
Through the analyses of the Miyazawa-Jernigan matrix it has been shown that the hydrophobic effect generates the dominant driving force for protein folding. By using both lattice and off-lattice models, it is shown that ...
Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach
(Royal Society of Chemistry, 2016-04)
Photoinduced dynamics of electronic and vibrational unidirectional energy transfer between meta-linked building blocks in a phenylene ethynylene dendrimer is simulated using a multiconfigurational Ehrenfest in time-dependent ...