Results 341 to 350 of about 8,193,792 (388)

Dynamism in Molecular Chaperones

Journal of Molecular Biology, 2011
John A. Carver ; http://www.journals.elsevier.com/journal-of-molecular-biology/
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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   +2 more sources

Molecular dynamics simulations at constant pressure and/or temperature

, 1980
In the molecular dynamics simulation method for fluids, the equations of motion for a collection of particles in a fixed volume are solved numerically.
H. C. Andersen
semanticscholar   +1 more source

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, A. White, J. Bjorgaard, Andrew E. Sifain, Yu Zhang, B. Nebgen, S. Fernandez-Alberti, D. Mozyrsky, A. Roitberg, S. Tretiak   +9 more
semanticscholar   +1 more source

Molecular dynamics with constraints

Journal of Computational Physics, 1981
Abstract In this paper the molecular dynamics method has been extended to include constraints in order. to permit the computer simulation of molecular systems with strong intramolecular bonding. In this constraint dynamics method the units of each molecule are spatially adjusted to keep a preassigned geometry.
S.K Mitra, M.K Memon, R.W. Hockney
openaire   +3 more sources

Constant pressure molecular dynamics simulation: The Langevin piston method

, 1995
A new method for performing molecular dynamics simulations under constant pressure is presented. In the method, which is based on the extended system formalism introduced by Andersen, the deterministic equations of motion for the piston degree of freedom
S. Feller, Yuhong Zhang, R. Pastor, B. Brooks   +3 more
semanticscholar   +1 more source

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald.

Journal of Chemical Theory and Computation, 2013
We present an implementation of explicit solvent all atom classical molecular dynamics (MD) within the AMBER program package that runs entirely on CUDA-enabled GPUs.
Romelia Salomón-Ferrer, A. Götz, D. Poole, S. Le Grand, R. Walker   +4 more
semanticscholar   +1 more source

Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co

, 1992
This article describes recent technical developments that have made the total-energy pseudopotential the most powerful ab initio quantum-mechanical modeling method presently available.
M. Payne, M. Teter, D. Allan, T. Arias, J. Joannopoulos   +4 more
semanticscholar   +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   +6 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.
Chris Oostenbrink, Tomas Hansson, Wilfred F. van Gunsteren   +2 more
openaire   +2 more sources