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Molecular dynamics simulation of thermal activation of human TRPV1. [PDF]

Mol Biol Res Commun
Bermudes-Contreras JD, Arratia-Cortés LM, Ramírez-Moreno ME, Zamora-López B, López-Camarillo C, Marchat LA, Zamorano-Carrillo A.   +6 more
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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.
Hansson T, Oostenbrink C, van Gunsteren W   +2 more
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Molecular Dynamics of Acetylcholinesterase

Accounts of Chemical Research, 2002
Molecular dynamics simulations are leading to a deeper understanding of the activity of the enzyme acetylcholinesterase. Simulations have shown how breathing motions in the enzyme facilitate the displacement of substrate from the surface of the enzyme to the buried active site.
Shen, Tongye, Tai, Kaihsu, Henchman, Richard H., McCammon, J. Andrew   +3 more
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Molecular Dynamics

2012
Molecular dynamics (MD) simulation holds the promise of revealing the mechanisms of biological processes in their ultimate detail. It is carried out by computing the interaction forces acting on each atom and then propagating the velocities and positions of the atoms by numerical integration of Newton's equations of motion.
Xiaolin, Cheng, Ivaylo, Ivanov
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Multicomputer molecular dynamics

Future Generation Computer Systems, 1993
Abstract Molecular dynamics simulation is an important computational technique in the study of the liquid and solid states of matter. Molecular motions are treated explicitly by numerical integration of the equations of motion. This involves the calculation of inter-molecular interactions.
Paul J. Mitchell, D. Fincham
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Imaging molecular dynamics

Phys. Chem. Chem. Phys., 2014
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Ashfold, M. N. R., Parker, D. H.
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Dynamers: Dynamic Molecular and Supramolecular Polymers*

Australian Journal of Chemistry, 2005
Dynamers are defined as constitutional dynamic polymers, i.e. polymeric entities whose monomeric components are linked through reversible connections and have therefore the capacity to modify their constitution by exchange and reshuffling of their components.
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