Search results for "Dynamic"

Dynamic coarse-graining fills the gap between atomistic simulations and experimental investigations of mechanical unfolding

2017

We present a dynamic coarse-graining technique that allows to simulate the mechanical unfolding of biomolecules or molecular complexes on experimentally relevant time scales. It is based on Markov state models (MSM), which we construct from molecular dynamics simulations using the pulling coordinate as an order parameter. We obtain a sequence of MSMs as a function of the discretized pulling coordinate, and the pulling process is modeled by switching among the MSMs according to the protocol applied to unfold the complex. This way we cover seven orders of magnitude in pulling speed. In the region of rapid pulling we additionally perform steered molecular dynamics simulations and find excellen…

Oridonin Targets Multiple Drug-Resistant Tumor Cells as Determined by in Silico and in Vitro Analyses

2018

Drug resistance is one of the main reasons of chemotherapy failure. Therefore, overcoming drug resistance is an invaluable approach to identify novel anticancer drugs that have the potential to bypass or overcome resistance to established drugs and to substantially increase life span of cancer patients for effective chemotherapy. Oridonin is a cytotoxic diterpenoid isolated from Rabdosia rubescens with in vivo anticancer activity. In the present study, we evaluated the cytotoxicity of oridonin toward a panel of drug-resistant cancer cells overexpressing ABCB1, ABCG2, or ΔEGFR or with a knockout deletion of TP53. Interestingly, oridonin revealed lower degree of resistance than the control dr…

A deeper look into natural sciences with physics-based and data-driven measures

2021

Summary With the development of machine learning in recent years, it is possible to glean much more information from an experimental data set to study matter. In this perspective, we discuss some state-of-the-art data-driven tools to analyze latent effects in data and explain their applicability in natural science, focusing on two recently introduced, physics-motivated computationally cheap tools—latent entropy and latent dimension. We exemplify their capabilities by applying them on several examples in the natural sciences and show that they reveal so far unobserved features such as, for example, a gradient in a magnetic measurement and a latent network of glymphatic channels from the mous…

Attraction in n ‐dimensional differential systems from network regulation theory

2018

On a Planar Dynamical System Arising in the Network Control Theory

2016

We study the structure of attractors in the two-dimensional dynamical system that appears in the network control theory. We provide description of the attracting set and follow changes this set suffers under the changes of positive parameters µ and Θ.

Early ERK1/2 activation promotes DRP1-dependent mitochondrial fission necessary for cell reprogramming.

2016

During the process of reprogramming to induced pluripotent stem (iPS) cells, somatic cells switch from oxidative to glycolytic metabolism, a transition associated with profound mitochondrial reorganization. Neither the importance of mitochondrial remodelling for cell reprogramming, nor the molecular mechanisms controlling this process are well understood. Here, we show that an early wave of mitochondrial fragmentation occurs upon expression of reprogramming factors. Reprogramming-induced mitochondrial fission is associated with a minor decrease in mitochondrial mass but not with mitophagy. The pro-fission factor Drp1 is phosphorylated early in reprogramming, and its knockdown and inhibition…

Inferring causation from time series in earth system sciences

2019

The heart of the scientific enterprise is a rational effort to understand the causes behind the phenomena we observe. In large-scale complex dynamical systems such as the Earth system, real experiments are rarely feasible. However, a rapidly increasing amount of observational and simulated data opens up the use of novel data-driven causal methods beyond the commonly adopted correlation techniques. Here, we give an overview of causal inference frameworks and identify promising generic application cases common in Earth system sciences and beyond. We discuss challenges and initiate the benchmark platform causeme.net to close the gap between method users and developers.

SARS-CoV-2 and COVID-19: A genetic, epidemiological, and evolutionary perspective

2020

In less than five months, COVID-19 has spread from a small focus in Wuhan, China, to more than 5 million people in almost every country in the world, dominating the concern of most governments and public health systems. The social and political distresses caused by this epidemic will certainly impact our world for a long time to come. Here, we synthesize lessons from a range of scientific perspectives rooted in epidemiology, virology, genetics, ecology and evolutionary biology so as to provide perspective on how this pandemic started, how it is developing, and how best we can stop it.

The Brain, Mind and Electromagnetic Waves

2021

The functions of electromagnetic waves both as an information carrier and energy field in the impact on the human body have been discussed. Possible consequences of the effect of electromagnetic fields of different frequencies on the human brain and body have been addressed and commented on. The complex nature of electromagnetic phenomena revealed in interactions between humans and the environment, featuring the most relevant hazards, was demonstrated.

Trochoidal motion and pair generation in skyrmion and antiskyrmion dynamics under spin-orbit torques

2018

Magnetic skyrmions are swirling magnetic spin structures that could be used to build next-generation memory and logic devices. They can be characterized by a topological charge that describes how the spin winds around the core. The dynamics of skyrmions and antiskyrmions, which have opposite topological charges, are typically described by assuming a rigid core. However, this reduces the set of variables that describe skyrmion motion. Here we theoretically explore the dynamics of skyrmions and antiskyrmions in ultrathin ferromagnetic films and show that current-induced spin–orbit torques can lead to trochoidal motion and skyrmion–antiskyrmion pair generation, which occurs only for either the…