Results 241 to 250 of about 1,797,412 (279)

Drug repurposing against fucosyltransferase-2 via docking, STD-NMR, and molecular dynamic simulation studies. [PDF]

PLoS One
Atif M, Zafar H, Wahab AT, Choudhary MI.
europepmc   +1 more source

Designing of an efficient DC-inducing multi-epitope vaccine against Epstein Barr virus targeting the GP350 using immunoinformatics and molecular dynamic simulation. [PDF]

Biochem Biophys Rep
Fatahi G, Abdollahi M, Nashtahosseini Z, Minoo S, Mostafavi M, Saeidi K.   +5 more
europepmc   +1 more source

Cimicifugoside H-2 as an Inhibitor of IKK1/Alpha: A Molecular Docking and Dynamic Simulation Study. [PDF]

Biomolecules
Aboul Hosn S, El Ahmadieh C, Thoumi S, Sinno A, Al Khoury C.   +4 more
europepmc   +1 more source

Dynamic simulation of policy-driven green technology innovation networks: Digital empowerment and collaborative efficiency. [PDF]

Heliyon
Li J, Li G, Xie J, Zhang G.
europepmc   +1 more source

Designing of an mRNA vaccine against high-risk human papillomavirus targeting the E6 and E7 oncoproteins exploiting immunoinformatics and dynamic simulation.

PLoS One
Rahman MM, Masum MHU, Parvin R, Das SC, Talukder A.   +4 more
europepmc   +1 more source

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Molecular Dynamics Simulations

Current Opinion in Structural Biology, 2002
Molecular dynamics simulations have become a standard tool for the investigation of biomolecules. Simulations are performed of ever bigger systems using more realistic boundary conditions and better sampling due to longer sampling times. Recently, realistic simulations of systems as complex as transmembrane channels have become feasible.
Daan Frenkel, Berend Smit
openaire   +3 more sources

Interfacing Brownian dynamics simulations

The Journal of Chemical Physics, 2004
Starting from the flux of particles in a Brownian dynamics simulation we derive boundary conditions, which allow us (i) to couple a Brownian dynamics calculation to a reservoir of particles of a given density, i.e., setting up constant density boundary conditions, and (ii) to build an interface between Brownian dynamics and a diffusional treatment of ...
T, Geyer, C, Gorba, V, Helms
openaire   +2 more sources

Distributed Dynamic Process Simulation

ZAMM - Journal of Applied Mathematics and Mechanics / Zeitschrift für Angewandte Mathematik und Mechanik, 2001
AbstractIn chemical process industry a heterogeneous simulation concept is required which distributes the solution of a dynamic overall model to a computer network such that the submodels of the global process flowsheet can be solved independently of each other on subsequent time intervals.
Ehrhardt, K., Borchardt, J., Grund, F., Horn, D.   +3 more
openaire   +2 more sources

Direct Chemical Dynamics Simulations

Journal of the American Chemical Society, 2017
In a direct dynamics simulation, the technologies of chemical dynamics and electronic structure theory are coupled so that the potential energy, gradient, and Hessian required from the simulation are obtained directly from the electronic structure theory.
Subha, Pratihar, Xinyou, Ma, Zahra, Homayoon, George L, Barnes, William L, Hase   +4 more
openaire   +2 more sources