Results 21 to 30 of about 8,517,557 (393)

Mars, a molecule archive suite for reproducible analysis and reporting of single-molecule properties from bioimages

eLife, 2022
The rapid development of new imaging approaches is generating larger and more complex datasets, revealing the time evolution of individual cells and biomolecules. Single-molecule techniques, in particular, provide access to rare intermediates in complex,
Nadia M Huisjes, Thomas M Retzer, Matthias J Scherr, Rohit Agarwal, Lional Rajappa, Barbara Safaric, Anita Minnen, Karl E Duderstadt   +7 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

Unbiased PCR-free spatio-temporal mapping of the mtDNA mutation spectrum reveals brain region-specific responses to replication instability

BMC Biology, 2020
Background The accumulation of mtDNA mutations in different tissues from various mouse models has been widely studied especially in the context of mtDNA mutation-driven ageing but has been confounded by the inherent limitations of the most widely used ...
Emilie Kristine Bagge, Noriko Fujimori-Tonou, Mie Kubota-Sakashita, Takaoki Kasahara, Tadafumi Kato   +4 more
doaj   +1 more source

Fermionic Molecular Dynamics [PDF]

, 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.
core   +3 more sources

Langevin molecular dynamics derived from Ehrenfest dynamics [PDF]

, 2010
Stochastic Langevin molecular dynamics for nuclei is derived from the Ehrenfest Hamiltonian system (also called quantum classical molecular dynamics) in a Kac-Zwanzig setting, with the initial data for the electrons stochastically perturbed from the ...
Szepessy, Anders
core   +1 more source

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

Fermionic Molecular Dynamics for nuclear dynamics and thermodynamics [PDF]

, 2008
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 ...
Audi G., F. GULMINELLI, K. H. O. HASNAOUI, PH CHOMAZ, Youngblood D. H.   +4 more
core   +5 more sources

From molecular dynamics to Brownian dynamics [PDF]

Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2014
Three coarse-grained molecular dynamics (MD) models are investigated with the aim of developing and analysing multi-scale methods which use MD simulations in parts of the computational domain and (less detailed) Brownian dynamics (BD) simulations in the remainder of the domain. The first MD model is formulated in one spatial dimension.
openaire   +4 more sources

Differential molecular response in mice and human thymocytes exposed to a combined-dose radiation regime

Scientific Reports, 2022
In the quest for more effective radiation treatment options that can improve both cell killing and healthy tissue recovery, combined radiation therapies are lately in the spotlight.
Pilar López-Nieva, Iria González-Vasconcellos, Laura González-Sánchez, María A. Cobos-Fernández, Sara Ruiz-García, Raúl Sánchez Pérez, Ángel Aroca, José Fernández-Piqueras, Javier Santos   +8 more
doaj   +1 more source

The molecular dynamics of MDM2 [PDF]

Cell Cycle, 2010
The pro-oncogenic signals of a vast number of anti-cancer drug targets are mediated by protein-protein interactions. This has made such targets less attractive to classic drug discovery programmes. New paradigms in the protein science field have revealed, however, that many protein-protein complexes are stabilized by an interaction between an ...
Judith, Nicholson, Ted R, Hupp
openaire   +2 more sources