Results 331 to 340 of about 8,517,557 (393)

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

Chemical Reviews, 2020
Optically active molecular materials, such as organic conjugated polymers and biological systems, are characterized by strong coupling between electronic and vibrational degrees of freedom.
Tammie R Nelson, Alexander J White, Josiah A Bjorgaard   +2 more
exaly   +2 more sources

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
openaire   +2 more sources

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 of bacteriorhodopsin

Journal of Molecular Graphics and Modelling, 1997
A model of bacteriorhodopsin (bR), with a retinal chromophore attached, has been derived for a molecular dynamics simulation. A method for determining atomic coordinates of several ill-defined strands was developed using a structure prediction algorithm based on a sequential Kalman filter technique.
J A, Lupo, R, Pachter
openaire   +2 more sources

Application of molecular dynamics simulation in biomedicine

Chemical Biology and Drug Design, 2022
Molecular dynamics (MD) simulation has been widely used in the field of biomedicine to study the conformational transition of proteins caused by mutation or ligand binding/unbinding.
Xiaodong Wu, Li-Yan Xu, E. Li, Geng Dong
semanticscholar   +1 more source

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   +2 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

Molecular dynamics on APE100

Computer Physics Communications, 1995
Abstract We have studied portability, efficiency and accuracy of a standard Molecular Dynamics simulation on the SIMD parallel computer APE100. Computing speed performance and physical system size range have been analyzed and compared with those of a conventional computer.
BARONE, Luciano Maria, Riccardo Simonazzi, TENENBAUM, Alexander   +2 more
openaire   +1 more source

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.
openaire   +3 more sources

Dynamism in Molecular Chaperones

Journal of Molecular Biology, 2011
John A. Carver ; http://www.journals.elsevier.com/journal-of-molecular-biology/
openaire   +3 more sources