相关论文: A Conjecture about Molecular Dynamics
In cosmology numerical simulations of structure formation are now of central importance, as they are the sole instrument for providing detailed predictions of current cosmological models for a whole class of important constraining…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
To recover the long-time behavior and the statistics of molecular trajectories from the large number (tens of thousands) of their short fragments, obtained by super-resolution methods at the single molecule level, data analysis based on a…
The dynamics of a wide range of technologically important quantum systems are dominated by their interaction with just a few environmental modes. Such highly structured environments give rise to long-lived bath correlations that induce…
Computer simulations have become an important tool across the biomedical sciences and beyond. For many important problems several different models or hypotheses exist and choosing which one best describes reality or observed data is not…
Dynamics with choice is a generalization of discrete-time dynamics where instead of the same evolution operator at every time step there is a choice of operators to transform the current state of the system. This notion is new and…
An age-old controversy in mathematics concerns the necessity and the possibility of constructive proofs. The controversy has been rekindled by recent advances which demonstrate the feasibility of a fully constructive mathematics. This…
A major question in philosophy of science involves the unreasonable effectiveness of mathematics in physics. Why should mathematics, created or discovered, with nothing empirical in mind be so perfectly suited to describe the laws of the…
The nervous system displays a variety of rhythms in both waking and sleep. These rhythms have been closely associated with different behavioral and cognitive states, but it is still unknown how the nervous system makes use of these rhythms…
Quantum mechanics, one of the most successful theories in the history of science, was created to account for physical systems not describable by classical physics. Though it is consistent with all experiments conducted thus far, many of its…
The theoretical justification of the Hybrid Monte Carlo algorithm depends upon the molecular dynamics trajectories within it being exactly reversible. If computations were carried out with exact arithmetic then it would be easy to ensure…
After the development of a self-consistent quantum formalism nearly a century ago, there ensued a quest to understand the often counterintuitive predictions of the theory. These endeavors invariably begin with the assumption of the "truth"…
Due to its non-crystalline nature, the glassy state has remained one the most exciting scientific challenges. To study such materials, Molecular Dynamics (MD) simulations have been extensively used because they provide a direct view into…
This paper presents the principal challenges and opportunities associated with computational biomechanics research. The underlying cognitive control involved in the process of human motion is inherently complex, dynamic, multidimensional,…
Posttranslational modifications (PTMs) are an integral component to how cells respond to perturbation. While experimental advances have enabled improved PTM identification capabilities, the same throughput for characterizing how structural…
Novel technological applications often involve fluid flows in the Knudsen regime in which the mean free path is comparable to the system size. We use molecular dynamics simulations to study the transition between the dilute gas and the…
This paper deals with the possible motion of nucleons in the nucleus, which is due to realistic inter-nucleonic forces. This approach provides new or more substantiated conclusions about the nuclear structure than those based on the…
This paper presents a novel approach to the description and understanding of two-dimensional binary cellular automata with the Moore neighborhood that preserve the number of active cells. Such dynamical systems are known to successfully…
Years ago Edwards proposed a thermodynamic description of dense granular matter, in which the grains (the `atoms' of the system) interact with inelastic forces. The approach is intriguing but is not justified from first principles, and…
The dynamics of physical systems is often constrained to lower dimensional sub-spaces due to the presence of conserved quantities. Here we propose a method to learn and exploit such symmetry constraints building upon Hamiltonian Neural…