Results 11 to 20 of about 8,193,792 (388)

Fermionic Molecular Dynamics [PDF]

Nuclear Physics A, 1997
A quantum molecular model for fermions is investigated which works with antisymmetrized many-body states composed of localized single-particle wave packets.
Feldmeier, H., Schnack, J.
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Molecular Dynamics Simulations [PDF]

Journal of Physics: Condensed Matter, 2003
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is discussed, and the ...
Alder B J, Alder B J, Allen M P, Andersen H C, Barnes H A, Baschnagel J, Baschnagel J, Bennemann C, Binder K, Binder K, Binder K, Binder K, Binder K, Brandt A, Car R, Ceperley D M, Ceperley D M, Chowdhury D, Doi M, Evans D J, Fathollah Varnik, Frenkel D, Frenkel D, Green M S, Götze W, Hansen J-P, Herrmann H J, Hess S, Hess S, Hoover W G, Horbach J, Horbach J, Jürgen Horbach, Kadanoff L P, Kohn W, Kubo R, Kurt Binder, Landau D P, Landau L D, Mantegna R N, Marro J, Marx D, Metropolis N, Müller-Plathe F, Nielaba P, Paul W, Price D L, Rahman A, Rapaport D C, Reister E, Rouse P E, Sariban A, Scheidler P, Schöffel P, Sprik M, Todd B D, Tuckerman M E, Vollmayr K, Walter Kob, Wolfgang Paul   +59 more
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Molecular Dynamics for Fermions [PDF]

Reviews of Modern Physics, 2000
The time-dependent variational principle for many-body trial states is used to discuss the relation between the approaches of different molecular dynamics models to describe indistinguishable fermions.
Aichelin, J., Aichelin, J., Aichelin, J., Aichelin, J., Balian, R., Balian, R., Bass, S.A., Bauhoff, W., Belkacem, M., Bertsch, G.F., Blaise, P., Boal, D.H., Bodmer, A.R., Bodmer, A.R., Bondorf, J.P., Broeckhove, J., Broeckhove, J., Car, R., Caurier, E., Chiba, S., Colonna, M., Dorso, C., Dorso, C., Dorso, C., Drożdż, S., Drożdż, S., Ebeling, W., Ebeling, W., Ebeling, W., Feldmeier, H., Feldmeier, H., Feldmeier, H., Feldmeier, H., Gaitanos, T., Gerjuoy, E., Griffin, J.J., Hans Feldmeier, Hartnack, C., Hartnack, C., Heller, E.J., Hemley, R.J., Hoover, W.G., Jürgen Schnack, Kanada-En’yo, Y., Kerman, A.K., Khoa, D.T., Kiderlen, D., Klakow, D., Klakow, D., Knaup, M., Knoll, J., Knoll, J., Konopka, J., Kusnezov, D., Kusnezov, D., Lacroix, D., Latora, V., Lehmann, E., Maruyama, Toshiki, Maruyama, Toshiki, Maruyama, Toshiki, Metropolis, M., Neuman, J.J., Niita, K., Nosé, S., Nosé, S., Ohnishi, A., Ohnishi, A., Ohnishi, A., Ohnishi, A., Ono, A., Ono, A., Ono, A., Ono, A., Ono, A., Ono, A., Peilert, G., Peilert, G., Pochodzalla, J., Pochodzalla, J., Pühlhofer, F., Reinhard, P.-G., Saraceno, M., Schmidt, H.-J., Schnack, J., Schnack, J., Schnack, J., Schnack, J., Sorge, H., Sorge, H., Stöcker, H., Suarez-Barnes, I.M., Topaler, M.S., Tsue, Y., Tully, J.C., Wilets, L., Wilets, L., Wilets, L., Wolf, Gy.   +98 more
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Symmetric Molecular Dynamics

Journal of Chemical Theory and Computation, 2022
We derive a formulation of molecular dynamics that generates only symmetric configurations. We implement it for all 2D planar and 3D space groups. An atlas of 2D Lennard-Jones crystals under all planar groups is created with symmetric molecular dynamics.
Sam Cox, Andrew D. White
openaire   +3 more sources

Scalable molecular dynamics on CPU and GPU architectures with NAMD.

Journal of Chemical Physics, 2020
NAMDis a molecular dynamics program designed for high-performance simulations of very large biological objects on CPU- and GPU-based architectures. NAMD offers scalable performance on petascale parallel supercomputers consisting of hundreds of thousands ...
James C. Phillips, David J. Hardy, Julio D C Maia, J. Stone, João V. Ribeiro, R. Bernardi, Ronak Buch, G. Fiorin, J. Hénin, Wei Jiang, R. McGreevy, Marcelo C. R. Melo, B. Radak, R. Skeel, A. Singharoy, Yi Wang, B. Roux, A. Aksimentiev, Z. Luthey-Schulten, L. Kalé, K. Schulten, C. Chipot, E. Tajkhorshid   +22 more
semanticscholar   +1 more source

Fermionic Molecular Dynamics for nuclear dynamics and thermodynamics [PDF]

, 2006
A new Fermionic Molecular Dynamics (FMD) model based on a Skyrme functional is proposed in this paper. After introducing the basic formalism, some first applications to nuclear structure and nuclear thermodynamics are presentedComment: 5 pages ...
D.A. Berry, F.P. Kelly, K.E. Avrachenkov, L.P. Kaelbling, M. Hutter, M. Hutter, P. Samuelson, P.R. Kumar, R.H. Strotz, R.S. Sutton, S. Frederick, S. Kakade, S. Mahadevan, S.J. Russell   +13 more
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Molecular Dynamics Simulations: Advances and Applications

Molecules, 2022
Molecular dynamics (MD) simulations have led to great advances in many scientific disciplines, such as chemical physics, materials science, and biophysics [...].
Hugo A. L. Filipe, Luís M. S. Loura
semanticscholar   +1 more source

Different NIPBL requirements of cohesin-STAG1 and cohesin-STAG2

Nature Communications, 2023
NIPBL is considered the cohesin loader. Here, the authors report that a drastic reduction of NIPBL levels reduces chromatin-bound cohesin-STAG2 genome wide while cohesin-STAG1 increases and can still be found at CTCF-bound sites but cannot form loops.
Dácil Alonso-Gil, Ana Cuadrado, Daniel Giménez-Llorente, Miriam Rodríguez-Corsino, Ana Losada   +4 more
doaj   +1 more source

Integration of Molecular Docking Analysis and Molecular Dynamics Simulations for Studying Food Proteins and Bioactive Peptides.

Journal of Agricultural and Food Chemistry, 2022
In silico tools, such as molecular docking, are widely applied to study interactions and binding affinity of biological activity of proteins and peptides.
A. Vidal-Limon, J. E. Aguilar-Toalá, A. Liceaga   +2 more
semanticscholar   +1 more source

Heterogeneous Parallelization and Acceleration of Molecular Dynamics Simulations in GROMACS [PDF]

Journal of Chemical Physics, 2020
The introduction of accelerator devices such as graphics processing units (GPUs) has had profound impact on molecular dynamics simulations and has enabled order-of-magnitude performance advances using commodity hardware.
Szilárd Páll, A. Zhmurov, Paul Bauer, M. Abraham, M. Lundborg, A. Gray, B. Hess, E. Lindahl   +7 more
semanticscholar   +1 more source