Attosecond Molecular Dynamics / by Vrakking, Marc J. J., editor, Lepine, Franck, editor, Royal Society of Chemistry (Great Britain)

Subjects: “…Molecular dynamics…”

Nonequilibrium molecular dynamics by Wm.G.Hoover, C.G.Hoover

“…Nonequilibrium Molecular Dynamics is a powerful simulation tool. Like its equilibrium cousin, nonequilibrium molecular dynamics is based on time-reversible equations of motion. …”
Get full text

Halide in Molecular Dynamics by Gayle Jr., Ricardo

“…However, it is often the case that the system’s size is several magnitudes larger; therefore, the task is handed off to computers and simulators. Molecular dynamics, or MD, simulations tend to be extremely expensive, taking several weeks to compute less than a second’s worth of real time. …”
Get full text

Molecular dynamics in biological membranes/ by 219013 Saier, Milton H., Stiles, Charles D.

The art of molecular dynamics simulation / by 410069 Rapaport, D. C.

Subjects:

Custom flow in molecular dynamics by Johannes Renner, Matthias Schmidt, Daniel de las Heras

Get full text

Molecular dynamics on quantum annealers by Igor Gaidai, Dmitri Babikov, Alexander Teplukhin, Brian K. Kendrick, Susan M. Mniszewski, Yu Zhang, Sergei Tretiak, Pavel A. Dub

“…Abstract In this work we demonstrate a practical prospect of using quantum annealers for simulation of molecular dynamics. A methodology developed for this goal, dubbed Quantum Differential Equations (QDE), is applied to propagate classical trajectories for the vibration of the hydrogen molecule in several regimes: nearly harmonic, highly anharmonic, and dissociative motion. …”
Get full text

MOLECULAR DYNAMICS SIMULATION OF COPOLYMERS by MICHAŁ BANASZAK

Subjects: “…molecular dynamics…”
Get full text

Time Integrators for Molecular Dynamics by Nawaf Bou-Rabee

“…This paper invites the reader to learn more about time integrators for Molecular Dynamics simulation through a simple MATLAB implementation. …”
Get full text

Molecular dynamics simulation of solids by Deutsch, Owen Leslie

Subjects: Get full text

Development of molecular dynamics solver by Koh, Angeline Yan Yan.

“…Molecular Dynamics simulation is a computer simulation in which particles are allowed to interact for a period of time. …”
Get full text

Ring polymer molecular dynamics by Craig, I, Ian R. Craig

Subjects: “…Molecular dynamics…”

Molecular dynamics simulation : elementary methods / by 420882 Haile, J. M.

Subjects: “…Molecular dynamics…”

Molecular dynamics : applications in molecular biology/ by Goodfellow, Julia M.

Subjects: “…Molecular dynamics…”

Molecular dynamics and diffusion : a compilation / by Fisher, D. J., editor

Subjects: “…Molecular dynamics…”

Molecular dynamic simulation of patchoulol biotransformation by Norul Afwan, Kamarudin

“…Biotransformation is a branch of biotechnology process that produces the natural compound in the perfume industry naturally. Molecular dynamic simulation is a powerful tool which can be used to understand the molecule interaction at the molecular level through the measurement of the interaction strength between the molecules involved in the biotransformation process. …”
Get full text

Programming an Interpreter Using Molecular Dynamics by J. A. Bergstra, C. A. Middelburg

“…We consider the programming of an interpreter for a program notation that is close to existing assembly languages using PGA with the primitives of molecular dynamics as basic instructions. It happens that, although primarily meant for explaining programming language features relating to the use of dynamic data structures, the collection of primitives of molecular dynamics in itself is suited to our programming wants.…”
Get full text

Protocol for Molecular Dynamics Simulations of Proteins by MNV Prasad Gajula, Anuj Kumar, Johny Ijaq

“…Molecular dynamics (MD) simulations have become one of the most important tools in understanding the behavior of bio-molecules on nanosecond to microsecond time scales. …”
Get full text

Molecular Dynamics Simulations: Advances and Applications by Hugo A. L. Filipe, Luís M. S. Loura

“…Molecular dynamics (MD) simulations have led to great advances in many scientific disciplines, such as chemical physics, materials science, and biophysics [...]…”
Get full text

Machine Learning with and for Molecular Dynamics Simulations by Sereina Riniker, Shuzhe Wang, Patrick Bleiziffer, Lennard Böselt, Carmen Esposito

Subjects: Get full text