Πλοήγηση ανά Θέμα "molecular dynamics"
Αποτελέσματα 21-35 από 35
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Managing Viral Emerging Infectious Diseases via current Molecular Diagnostics in the Emergency Department: the Tricky Cases
(2022)Introduction: Emerging infectious diseases’ diagnosis has been a major problem in most hospitals and other senior care facilities, especially for the current Coronavirus Disease 2019 (COVID-19). The various clinical ... -
A model of lung surfactant dynamics based on intrinsic interfacial compressibility
(2021)A minimum model for the description of lung surfactant dynamics during consecutive compression/relaxation cycles is proposed. The model is based on Frumkin/Langmuir equilibrium and on an equation of state that includes ... -
Molecular dynamics simulation study of Ni2+ adatom diffusion on the NiO (001) surface
(2001)Using molecular dynamics simulations we studied the cation adatom diffusion on the NiO(001) surface. We found that there are two equilibrium adatom positions: one over an oxygen ion, that is raised by as much as 30% at ... -
Molecular simulations of fluoxetine in hydrated lipid bilayers, as well as in aqueous solutions containing β-cyclodextrin
(2022)Fluoxetine, which is a well-known antidepressant drug, is studied in hydrated cholesterol-free and cholesterol-containing lipid bilayers through unbiased and biased atomistic molecular dynamics simulations. The latter are ... -
Multiscale modeling in nanomaterials science
(2007)Nanoscience is an area with increasing interest both in the physicochemical phenomena involved and the potential applications such as silicon carbide films, carbon nanotubes, quantum dots, MEMS etc. These materials exhibit ... -
Nanoscale slip length prediction with machine learning tools
(2021)This work incorporates machine learning (ML) techniques, such as multivariate regression, the multi-layer perceptron, and random forest to predict the slip length at the nanoscale. Data points are collected both from our ... -
New chloramphenicol derivatives from the viewpoint of anticancer and antimicrobial activity
(2019)Over the last years, we have been focused on chloramphenicol conjugates that combine in their structure chloramphenicol base with natural polyamines, spermine, spermidine and putrescine, and their modifications. Conjugate ... -
Ni3+ adsorbate dynamics on a NiO(001) surface
(2006)We present results concerning the dynamical behavior of a Ni3+ adsorbate on a NiO(001) surface obtained by molecular dynamics simulations. In a first place, we examined at low temperature the position of the Ni3+ ion as ... -
Oxygen adatom diffusion on the NiO(001) surface by molecular dynamics simulation
(2002)We present results concerning the diffusion processes of O2- adatom on the NiO(0 0 1) surface obtained by molecular dynamics simulations based on a rigid ion potential model. We covered a temperature region from 0.37T(m) ... -
Parallel short range molecular dynamics simulations on computer clusters: Performance evaluation and modeling
(2005)This paper describes the performance of a portable molecular dynamics code running on an eight-node PC cluster. The molecular dynamics code is based on the atom decomposition method for distributing the computation load ... -
The pivotal role of protein phosphorylation in the control of yeast central metabolism
(2017)Protein phosphorylation is the most frequent eukaryotic post-translational modification and can act as either a molecular switch or rheostat for protein functions. The deliberate manipulation of protein phosphorylation has ... -
Spotlight on tocilizumab and its potential in the treatment of systemic sclerosis
(2016)Systemic sclerosis (SSc) is a multisystem disease characterized by extensive collagen deposition in skin and internal organs, fibrointimal microvasculopathy, and activation of the immune system. T cells and B cells can ... -
Structure and dynamics of NiO(001) and Ni/NiO(001) surfaces by molecular dynamics simulation
(2000)Using molecular dynamics and a rigid ion potential, we studied the vibrational and structural properties of the NiO(001) surface with and without cationic adatoms. We found that the bulk phonon density of states (DOS) is ... -
Vibrational and topological properties of selected NiO surfaces
(2006)We present a study of the vibrational properties of the (100) and (110) surfaces of nickel oxide. We performed molecular dynamics simulations over a wide temperature range and we calculated the phonon local density of ... -
Vibrational properties of a Sigma 5(310) 001 NiO grain boundary: a local analysis by molecular dynamics simulation
(2002)Using molecular dynamics and a rigid ion potential we studied the vibrational properties of a Sigma5(310)[001] tilt grain boundary in NiO. We calculated the local density of states and the mean square displacement (MSD) ...