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Molecular dynamic simulations are important in computational physics, chemistry, material, and biology. Machine learning-based methods have shown strong abilities in predicting molecular energy and properties and are much faster than DFT…
Atomic-scale modeling has advanced rapidly through integration of machine learning, yet a key bottleneck remains. Even with an accurate potential energy surface and a clear target material, we still lack a practical atomistic dynamics…
The in silico exploration of chemical, physical and biological systems requires accurate and efficient energy functions to follow their nuclear dynamics at a molecular and atomistic level. Recently, machine learning tools gained a lot of…
The discovery of very large piezo- and pyroelectric effects in ZrO2 and HfO2-based thin films opens up new opportunities to develop silicon-compatible sensor and actor devices. The effects are amplified close to the polar-orthorhombic to…
Polymerases are protein enzymes that move along nucleic acid chains and catalyze template-based polymerization reactions during gene transcription and replication. The polymerases also substantially improve transcription or replication…
Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…
The study of Molecular Communication(MC) is more and more prevalence, and channel model of MC plays an important role in the MC System. Since different propagation environment and modulation techniques produce different channel model, most…
Enzymes are nano-scale machines that have evolved to drive chemical reactions out of equilibrium in the right place at the right time. Given the complexity and specificity of enzymatic function, bottom-up design of enzymes presents a…
Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they generally lack the accuracy and transferability…
Mechanotransduction, the biological response to mechanical stress, is often initiated by the activation of mechanosensitive (MS) proteins upon mechanically induced deformations of the cell membrane. A current challenge to fully understand…
Many signalling functions in molecular biology require proteins bind to substrates such as DNA in response to environmental signals such as the simultaneous binding to a small molecule. Examples are repressor proteins which may transmit…
Exploiting vibrational excitation for the dynamic control of material properties is an attractive goal with wide-ranging technological potential. Most metal-to-insulator transitions are mediated by few structural modes and are thus ideal…
We investigate the propagation of a piezoelectric surface acoustic wave (SAW) across a GaAs/Al$_X$Ga$_{1-X}$As heterostructure surface, on which there is fixed a metallic split-gate. Our method is based on a finite element formulation of…
We describe two different modes for electronically detecting an adsorbed molecule using a nanoscale transistor. The attachment of an ionic molecular target shifts the threshold voltage through modulation of the depletion layer…
A number of evidences suggests that thick-film resistors are close to a metal-insulator transition and that tunneling processes between metallic grains are the main source of resistance. We consider as a minimal model for description of…
We study the electronic transport through a spin-1 molecule in which mechanical stretching produces a magnetic anisotropy. In this type of device, a vibron mode along the stretching axis will couple naturally to the molecular spin. We…
Spin torque nano-oscillators (STNO) are nanoscale devices with wide band frequency tunability. Their multifunctional RF properties are well suited to define novel schemes for wireless communications that use basic protocols for data…
In Valence Change Memory (VCM) cells, the conductance of an insulating switching layer is reversibly modulated by creating and redistributing point defects under an external field. Accurate simulations of the switching dynamics of these…
In-vivo, cells are frequently exposed to multiple mechanical stimuli arising from the extracellular microenvironment, with deep impact on many biological functions. On the other hand, current methods for mechanobiology do not allow to…
Models that invoke nonlinear wavefront propagation in a chemically excitable medium are rife in the biological literature. Indeed, the idea that wavefront propagation can serve as a signaling mechanism has often been invoked to explain…