Results 241 to 250 of about 1,818,666 (298)

Seismic analysis of Islamic Egyptian minarets through 3D scanning and dynamic simulation. [PDF]

Sci Rep
Abdel-Wahab AM, Badawy AH, El-Feky MS.
europepmc   +1 more source

Design, Synthesis, In Silico Docking, Multitarget Bioevaluation and Molecular Dynamic Simulation of Novel Pyrazolo[3,4-<i>d</i>]Pyrimidinone Derivatives as Potential In Vitro and In Vivo Anti-Inflammatory Agents. [PDF]

Pharmaceuticals (Basel)
Roshdi M, Mohamed MFA, Beshr EAM, Aziz HA, Gebril SM, Bräse S, Mohassab AM.   +6 more
europepmc   +1 more source

Investigation of structural frustration in symmetric diblock copolymers confined in polar discs through cell dynamic simulation. [PDF]

Sci Rep
Iqbal MJ, Soomro I, Razzaq MA, Martinez EO, Martinez ZLV, Ashraf I.   +5 more
europepmc   +1 more source

Investigation of <i>Aframomum melegueta</i> compounds as ERK5 inhibitor related to breast cancer via molecular docking and dynamic simulation. [PDF]

In Silico Pharmacol
Ottu PO, Babalola OO, Oluwamodupe C, Oluwatobiloba AF, Kehinde IO, Akinola OA, Ibrahim SO, Elekofehinti OO.   +7 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
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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
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Arm Dynamics Simulation

Journal of Robotic Systems, 1984
AbstractThe ability to mathematically model the movement of a robot manipulator is a prerequisite to the understanding of the key factors that influence a manipulator's performance. This paper presents a manipulator model which has been used to simulate and control a real robot arm. A method of describing the arm by its rotational characteristics.
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