Results 241 to 250 of about 2,036,207 (293)

Molecular Interplay of Small Molecules and Calcium Ions with α-Synuclein Revealed by NMR and Molecular Dynamics Simulations. [PDF]

ACS Chem Neurosci
Turchi F, Turan HT, Schiavina M, Brancato G, Felli IC, Pierattelli R.   +5 more
europepmc   +1 more source

Investigating the Role of Miscibility in Hydrogenated Dicyclopentadiene Resin/Polymer Blends: A Molecular Dynamics Study. [PDF]

Polymers (Basel)
Rissanou AN, Ghanta R, Doxastakis M, Harmandaris V.   +3 more
europepmc   +1 more source

Molecular dynamics simulations of temperature-dependent PET binding in PETase, ThermoPETase, and FAST-PETase. [PDF]

RSC Adv
Karaoli A, Mintis DG, Tzoupis H, Kiranoudis CT, Lynch I, Melagraki G, Afantitis A.   +6 more
europepmc   +1 more source

Atomistic insights into the degradation of perfluorosulfonic acid membranes: A reactive force field molecular dynamics study. [PDF]

PLoS One
Qi W, Li Y, Ruan S, Gui X, Xu Y, Lu H.
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

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
openaire   +3 more sources

Imaging molecular dynamics

Phys. Chem. Chem. Phys., 2014
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Ashfold, M. N. R., Parker, D. H.
openaire   +4 more sources