Results 21 to 30 of about 603,627 (298)
Detection of Side Chain Rearrangements Mediating the Motions of Transmembrane Helices in Molecular Dynamics Simulations of G Protein-Coupled Receptors. [PDF]
, 2017 Structure and dynamics are essential elements of protein function. Protein structure is constantly fluctuating and undergoing conformational changes, which are captured by molecular dynamics (MD) simulations.
Gaieb, Zied, Morikis, Dimitrios
core +2 more sources
Temperature-dependent activity of pediocin PA-1 and a Cys-Ser mutant: a dual in silico-in vitro analysis [PDF]
Exploration of Foods and FoodomicsAim: This study aimed to investigate how the presence or absence of disulfide bonds affects the antimicrobial activity and thermal stability of pediocin PA-1.
Busra Sevim +2 more
doaj +1 more source
Cross-scale analysis of nickel Superalloy fatigue using Markov state model-molecular dynamics method
Materials & Design, 2021 Molecular dynamics (MD) simulation is an advanced method in microscale modelling of material but it depends on the complexity of the model. The performance of MD simulation is poor once the model size is huge. To accelerate the computing of MD simulation,
Jianfeng Huang +3 more
doaj +1 more source
Nonlinear response of electrons to a positive ion [PDF]
, 2002 Electric field dynamics at a positive ion imbedded in an electron gas is considered using a semiclassical description. The dependence of the field autocorrelation function on charge number is studied for strong ion-electron coupling via MD simulation ...
Annette Calisti +9 more
core +3 more sources
Lattice Boltzmann versus Molecular Dynamics simulation of nano-hydrodynamic flows
, 2006 A fluid flow in a simple dense liquid, passing an obstacle in a two-dimensional thin film geometry, is simulated by Molecular Dynamics (MD) computer simulation and compared to results of Lattice Boltzmann (LB) simulations.
D. d’Humiéres +6 more
core +1 more source
Friction between Iron and Partially Frozen Graphite Nanoparticles
Tribology Online, 2023 This study uses the molecular dynamics simulations to investigate the friction between the iron plate sliding against the partially frozen graphite nanoparticle. The graphite nanoparticle is divided into the two parts along the normal direction: the part
Le Van Sang
doaj +1 more source
Molecular Dynamics Simulation of Macromolecules Using Graphics Processing Unit
, 2010 Molecular dynamics (MD) simulation is a powerful computational tool to study the behavior of macromolecular systems. But many simulations of this field are limited in spatial or temporal scale by the available computational resource.
Ge, W +6 more
core +1 more source
Multi-scale simulation of the nano-metric cutting process [PDF]
, 2009 Molecular dynamics (MD) simulation and the finite element (FE) method are two popular numerical techniques for the simulation of machining processes. The two methods have their own strengths and limitations.
A Simoneau +17 more
core +1 more source
Jurnal Riset Kimia, 2021 Zika virus caused of the emerging infections characterized by fever, Guillain-Barré syndrome (GBS) for adults. In the current work, we aimed to study the binding orientation of 1,5-benzothiazepine compounds as new potential agent against Zika virus ...
Neni Frimayanti +2 more
doaj +1 more source
, 2004 We compare a newly developed hybrid simulation method which combines classical molecular dynamics (MD) and computational fluid dynamics (CFD) to a simulation consisting only of molecular dynamics. The hybrid code is composed of three regions: a classical
Barsky, Sandra +2 more
core +1 more source