Buscar
Mostrando ítems 21-30 de 2046
Population reversal driven by unrestrained interactions in molecular dynamics simulations: A dialanine model
(American Institute of Physics, 2015-10)
Standard Molecular Dynamics simulations (MD) are usually performed under periodic boundary conditions using the well-established "Ewald summation". This implies that the distance among each element in a given lattice cell ...
Entanglement between two spatially separated ultracold interacting Fermi gases
(American Physical Society, 2019-06-06)
Multiparticle entangled states, essential ingredients for modern quantum technologies, are routinely generated in experiments of atomic Bose-Einstein condensates (BECs). However, the entanglement in ultracold interacting ...
Conformational and electronic study of dopamine interacting with the D2 dopamine receptor
(John Wiley & Sons Inc, 2020-06-08)
We report an exhaustive conformational and electronic study on dopamine (DA) interacting with the D2 dopamine receptor (D2DR). For the first time, the complete surface of the conformational potential energy of the complex ...
Interactions between triterpenes and a P-I type snake venom metalloproteinase: Molecular simulations and experiments
(MDPIToxinología Alternativas Terapéuticas y AlimentariasBasilea, Suiza, 2021)
Deciphering the H-Bonding Preference on Nucleoside Molecular Recognition through Model Copper(II) Compounds
(MDPI, 2021-03)
The synthetic nucleoside acyclovir is considered an outstanding model of the natural nucleoside guanosine. With the purpose of deepening on the influence and nature of non-covalent interactions regarding molecular recognition ...
Differential interaction of antimicrobial peptides with lipid structures studied by coarse-grained molecular dynamics simulations
(Molecular Diversity Preservation International, 2017-10)
In this work; we investigated the differential interaction of amphiphilic antimicrobial peptides with 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) lipid structures by means of extensive molecular dynamics ...
Filling gaps in the knowledge of melittin on lipid membranes
(Elsevier Science, 2019-01-21)
Melittin (ML) is a small peptide of 26 residues rich in arginine (Arg) and lysine (Lys). Several studies have been done to understand the mechanism of interaction with neutral and negatively charged lipids. However, it is ...
The van der Waals Interactions of n-Alkanethiol-Covered Surfaces: From Planar to Curved Surfaces
(Wiley VCH Verlag, 2017-12)
The van der Waals (vdW) interactions of n-alkanethiols (ATs) adsorbed on planar Au(111) and Au(100) surfaces and curved Au nanoparticles of different diameters are reported. By means of electrochemical measurements and ...
Computational predictions on the interactions of parabens with a dipalmitoyl phosphatidylcholine lipid bilayer and the human serum albumin protein
(Open Access Text, 2016-09)
Parabens are esters of para-hydroxybenzoic acid extensively used as preservatives in cosmetics and pharmaceutics. In the recent years their safe use has been questioned, mainly due to their estrogenic activity, their ...
Combining nuclear magnetic resonance with molecular dynamics simulations to address sumatriptan interaction with model membranes
(Elsevier Ireland, 2019-12)
The goal of this work is to obtain a complete map on the interactions between sumatriptan, an amphiphilic ionizable anti-migraine drug, with lipid bilayers. To this end, we combined two physico-chemical techniques – nuclear ...