Results 211 to 220 of about 320,805 (264)

Correction: Molecular simulation-based investigation of thiazole derivatives as potential LasR inhibitors of Pseudomonas aeruginosa. [PDF]

PLoS One
Bhardwaj S, Nagarajan K, Mustafa Elagib H, Anwar S, Zeeshan Najm M, Bhardwaj T, Kausar MA.   +6 more
europepmc   +1 more source

Microscopic Characterization of Radiation Resistance of Epoxy Resin Enhanced with Graphene Quantum Dots and Molecular Simulation. [PDF]

Materials (Basel)
Zou L, Luo X, Han Z, Li Z, Ding X, Huang K, Ren H.   +6 more
europepmc   +1 more source

Detoxification of Insect-Derived Allergen PLA2 via Quercetin Modification: Molecular Simulation and Animal Validation. [PDF]

Nutrients
Li F, Wu L, Wang M, Zhou E, Pan F, Zhou J, Yang M, Wang T, Li L, Li Q.   +9 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   +4 more sources

Molecular Simulations of Rhodopsin Tetrameter

Protein & Peptide Letters, 2007
Di/oligomerization of G-protein coupled receptors (GPCRs) is well established, however very little is known regarding the interaction details. Current paper presents results of molecular dynamics simulations of theoretical model of rhodopsin tetramer with transducine (Gt) in lipid bilayer.
M, Witt, J, Ciarkowski, C, Czaplewski
openaire   +2 more sources

Molecular Simulations On Supercomputers

The International Journal of Supercomputing Applications, 1991
Work from our laboratory using molecular dynamics applied to the study of peptide/protein folding dynam ics and thermodynamics in aqueous solution, and the exploration and development of molecular solvent in teraction models including electronic polarizability is described.
Charles L. Brooks III, William S. Young, Douglas J. Tobias   +2 more
openaire   +1 more source

Molecular dynamics simulation

Computing in Science & Engineering, 1999
The article presents a discussion on molecular dynamics (MD) simulation. MD requires a description of the molecules and the forces that act between them; a well known example is the Lennard-Jones potential, in which spherical particles repel one another at close range but otherwise attract.
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Molecular Dynamics Simulations

2008
Molecular simulation is a very powerful toolbox in modern molecular modeling, and enables us to follow and understand structure and dynamics with extreme detail--literally on scales where motion of individual atoms can be tracked. This chapter focuses on the two most commonly used methods, namely, energy minimization and molecular dynamics, that ...
openaire   +3 more sources