Results 211 to 220 of about 291,774 (264)
Integrated network toxicology and molecular simulations uncover the molecular mechanism and core targets of DNBaP-induced lung cancer. [PDF]
Discov OncolHe P, Lu Z, Zhao Y, Li T, Chen J.
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Investigating the Effects of pH and Temperature on the Properties of Lysozyme-Polyacrylic Acid Complexes via Molecular Simulations. [PDF]
ACS OmegaEktirici S, Harmandaris V, Rissanou AN.
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Computational identification of novel SIRT4 inhibitors for diabetic nephropathy using pharmacophore modeling, molecular simulations, and DFT calculations. [PDF]
PLoS OneHe W, Chen J.
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A Bayesian approach to interpret time-resolved experiments using molecular simulations
Henning Hansen CG +2 more
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Molecular dynamics simulations
Current Opinion in Structural Biology, 2002Molecular 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.
Chris Oostenbrink, Tomáš Hansson
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Molecular Simulations On Supercomputers
The International Journal of Supercomputing Applications, 1991Work 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 +2 more
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Molecular Simulations of Rhodopsin Tetrameter
Protein & Peptide Letters, 2007Di/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.
Magdalena Witt +2 more
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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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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.
openaire +1 more source
Molecular Dynamics Simulations
2008Molecular 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 ...
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Modeling and Simulation in Molecular Pharmacology
1998A stochastic simulation program of drug-receptor interaction is presented. The user can select a set of conditions concerning the processes of response release (type of cellular response, drug distribution and metabolism etc.) and the program plots a family of dose-response curves.
George I. Mihalas +3 more
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