Virtual Molecular Dynamics

Virtual Molecular Dynamics

Computational biophysicists use a new open source computational tool called fABMACS for molecular dynamics simulations to see beyond static images of proteins to more efficiently understand how these molecules function which could ultimately speed up the drug discovery process.

Computational biophysicists use a new open source computational tool called fABMACS for molecular dynamics simulations to see beyond static images of proteins to more efficiently understand how these molecules function which could ultimately speed up the drug discovery process.

Nonequilibrium Molecular Dynamics    :  Written by two specialists with over twenty-five years of experience in the field  this valuable text presents a wide range of topics within the growing field of nonequilibrium molecular dynamics (NEMD). It introduces theories which are fundamental to the field - namely  nonequilibrium statistical mechanics and nonequilibrium thermodynamics - and provides state-of-the-art algorithms and advice for designing reliable NEMD code  as well as examinin...

Nonequilibrium Molecular Dynamics : Written by two specialists with over twenty-five years of experience in the field this valuable text presents a wide range of topics within the growing field of nonequilibrium molecular dynamics (NEMD). It introduces theories which are fundamental to the field - namely nonequilibrium statistical mechanics and nonequilibrium thermodynamics - and provides state-of-the-art algorithms and advice for designing reliable NEMD code as well as examinin...

VMD - Visual Molecular Dynamics

VMD - Visual Molecular Dynamics

Molecular dynamics simulation of (a) pristine nanodiamond, (b) nanodiamond annealed at  1400 °C, (c) nanodiamond annealed at 2000 °C, 8  and carbon onions synthesized via (d) annealing of  nanodiamond at 2000 °C, 18  (e) arc discharge between two carbon electrodes in water, 9  and (f) electron  beam irradiation

Molecular dynamics simulation of (a) pristine nanodiamond, (b) nanodiamond annealed at 1400 °C, (c) nanodiamond annealed at 2000 °C, 8 and carbon onions synthesized via (d) annealing of nanodiamond at 2000 °C, 18 (e) arc discharge between two carbon electrodes in water, 9 and (f) electron beam irradiation

Free energy landscape of G-protein coupled receptors, explored by accelerated molecular dynamics

Free energy landscape of G-protein coupled receptors, explored by accelerated molecular dynamics

Advances in Engineering features: Molecular Dynamics Study of Ionomer Adsorption at a Carbon Surface in Catalyst Ink

Advances in Engineering features: Molecular Dynamics Study of Ionomer Adsorption at a Carbon Surface in Catalyst Ink

Molecular dynamics simulations of large macromolecular complexes

Molecular dynamics simulations of large macromolecular complexes

Computational Chemistry Highlights: Enhancing NMR Prediction for Organic Compounds Using Molecular Dynamics

Computational Chemistry Highlights: Enhancing NMR Prediction for Organic Compounds Using Molecular Dynamics

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