Results 61 to 70 of about 621,380 (345)
An efficient multi-scale Green's Functions Reaction Dynamics scheme [PDF]
, 2017 Molecular Dynamics - Green's Functions Reaction Dynamics (MD-GFRD) is a multiscale simulation method for particle dynamics or particle-based reaction-diffusion dynamics that is suited for systems involving low particle densities.
Noé, Frank, Sbailò, Luigi
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Advanced Biology, EarlyView.The prodrug strategy used in this study offers new promise for cancer metabolism‐based therapies. JHU083, a prodrug that, when cleaved by protease in the tumor microenvironment, yields the glutamine antagonist DON. JHU083 inhibits tumor growth by targeting glutamine‐addicted cancer cells and suppressing glutamine‐dependent M2 macrophages, leading to a ...
Tianhe Li +10 more
wiley +1 more source
International Journal of Nanomedicine, 2015 Hsin-Chieh Tang,1 Yu-Chian Chen1–3 1Department of Biomedical Informatics, Asia University, Taichung, Taiwan; 2Human Genetic Center, Department of Medical Research, 3Research Center for Chinese Medicine and Acupuncture, China Medical University ...
Tang HC, Chen YC
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Digital quantum simulation of molecular dynamics and control
Physical Review Research, 2021 Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials applications ...
Alicia B. Magann +3 more
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Effective Sampling in the Configurational Space by the Multicanonical-Multioverlap Algorithm
, 2006 We propose a new generalized-ensemble algorithm, which we refer to as the multicanonical-multioverlap algorithm. By utilizing a non-Boltzmann weight factor, this method realizes a random walk in the multi-dimensional, energy-overlap space and explores ...
B. A. Berg +5 more
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Spreading Dynamics of Polymer Nanodroplets [PDF]
, 2003 The spreading of polymer droplets is studied using molecular dynamics simulations. To study the dynamics of both the precursor foot and the bulk droplet, large drops of ~200,000 monomers are simulated using a bead-spring model for polymers of chain ...
A. Milchev +55 more
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Advanced Biology, EarlyView.HMGB1 derived from the pyroptotic environment in Hirschsprung‐associated enterocolitis mediates the formation of macrophage extracellular traps through TLR4 ‐p38 MAPK/p65 NF‐kB signaling pathways. Macrophage extracellular traps induce increased ROS production and pyroptosis of colonic epithelial cells.
Rui Zhang +6 more
wiley +1 more source
MOLECULAR DYNAMICS SIMULATION OF COPOLYMERS
TASK Quarterly, 2001 A series of representative Molecular Dynamics simulations of model Lennard-Jones copolymer chains is presented. We report measurements of thermodynamic, structural and dynamic properties of our model copolymers.
MICHAŁ BANASZAK
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Damage production in atomic displacement cascades in beryllium
Nuclear Materials and Energy, 2016 The paper presents the results of a molecular dynamics simulation of cascade damage production in beryllium caused by self-ion recoils in the energy range of 0.5–3keV.
V.A. Borodin, P.V. Vladimirov
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Molecular Dynamics Simulation of Macromolecules Using Graphics Processing Unit
, 2010 Molecular dynamics (MD) simulation is a powerful computational tool to study the behavior of macromolecular systems. But many simulations of this field are limited in spatial or temporal scale by the available computational resource.
Ge, W +6 more
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