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Coarse grained simulations of local anesthetics encapsulated into a liposome
(American Chemical Society, 2010-05)
We investigated the encapsulation of prilocaine (PLC), an aminoamide local anesthetic widely used in dentistry, into a small unilamellar liposome. We extended a recently developed coarse grained model to access the problem ...
A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques
(Springer, 2018-07)
In this work, we developed a coarse-grained model of sumatriptan suitable for extensive molecular dynamics simulations. First, we confirmed the interfacial distribution of this drug in bilayers through cryogenic transmission ...
Constitutive description of skin dermis: Through analytical continuum and coarse-grained approaches for multi-scale understanding
(Elsevier, 2020-01)
Although there are many successful descriptions of the mechanical response of dermis at different levels of complexity and incorporating varying degrees of the physical phenomena involved in deformation, observations ...
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 ...
Role of membrane curvature on the activation/deactivation of Carnitine Palmitoyltransferase 1A: A coarse grain molecular dynamic study
(Elsevier Science, 2020-02)
Carnitine Palmitoyltransferase 1A (CPT 1A) is an enzyme anchored to the outer mitochondrial membrane (OMM), where it regulates the passage of fatty acids into the mitochondria and intervenes in the process of β-oxidation ...
Another Coarse Grain Model for Aqueous Solvation: WAT FOUR?
(American Chemical Society, 2010-11)
Biological processes occur on space and time scales that are often unreachable for fully atomistic simulations. Therefore, simplified or coarse grain (CG) models for the theoretical study of these systems are frequently ...
A coarse-grained approach to studying the interactions of the antimicrobial peptides aurein 1.2 and maculatin 1.1 with POPG/POPE lipid mixtures
(Springer, 2018-08)
In the present work we investigated the differential interactions of the antimicrobial peptides (AMPs) aurein 1.2 and maculatin 1.1 with a bilayer composed of a mixture of the lipids 1-palmitoyl-2-oleoyl-sn-glycero-3-pho ...
Physical Interactions Driving the Activation/Inhibition of Calcium/Calmodulin Dependent Protein Kinase II
(Elsevier Science Inc., 2021-06)
CaMKII is a protein kinase whose function is regulated by the binding of the Calcium/Calmodulin complex (Ca2+ /CaM). It is a major player in the Long Term Potentiation process where it acts as a molecular switch, oscillating ...
Environment, management, and genetic contributions to maize kernel hardness and grain yield
(Crop Science Society of America, 2017-12)
Dry milling performance of maize (Zea mays L.) is directly related to kernel hardness. This study assessed the contribution of maize hybrid and crop growing condition on kernel hardness and grain yield. Three hybrids that ...
Modeling DMPC lipid membranes with SIRAH force-field
(Springer, 2017-09-10)
Coarse-grained simulation schemes are increasingly gaining popularity in the scientific community because of the significant speed up granted, allowing a considerable expansion of the accessible time and size scales ...