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Electric fields have been highlighted as a smart reagent in nature's enzymatic machinery, as they can directly trigger or accelerate redox and/or non-redox chemical processes with stereo- and regio-specificity. In natural catalysis,…

Despite the inherently quantum mechanical nature of hydrogen bonding, it is unclear how nuclear quantum effects (NQEs) alter the strengths of hydrogen bonds. With this in mind, we use ab initio path integral molecular dynamics to determine…

We review the status of protein-based molecular electronics. First we discuss fundamental concepts of electron transfer and transport in and across proteins and proposed mechanisms for these processes. We then describe the immobilization of…

The hydrogen bond is usually described within the clamped nucleus approximation in which electronic and vibrational motions are considered separately. This approach leads to a double-well potential which facilitates proton tunnelling. In…

We investigate the voltage-driven transport of hybridized DNA through membrane channels. As membrane channels are typically too narrow to accommodate hybridized DNA, the dehybridization of the DNA is the critical rate limiting step in the…

We examine a mechanism of locomotion of active particles whose surface is uniformly coated with mobile enzymes. The enzymes catalyze a reaction that drives phoretic flows but their homogeneous distribution forbids locomotion by symmetry. We…

There are emerging applications for photothermal conversion utilizing MXene, but the mechanism under these applications related interfacial energy migration from MXene to the attached surface layer is still unknown. In this paper, with…

We examine the molecular-atomic transition in liquid hydrogen as it relates to metallization. Pair potentials are obtained from first principles molecular dynamics and compared with potentials derived from quadratic response. The results…

Electric field-induced studies, including phase transition and polarization hysteresis, for ferroelectric HfO2 at the atomic scale are critical since they can largely affect its application in ferroelectric and dielectric devices. However,…

Translation is a key step in the synthesis of proteins. Accordingly, cells have evolved an intricate array of control mechanisms to regulate this process. By constructing a multi-component mathematical framework for translation we uncover…

Although the energies associated with nuclear reactions are due primarily to interactions involving nuclear forces, the rates and probabilities associated with those reactions are effectively governed by electromagnetic forces. Charges in…

We report the first study of a network of connected enzyme-catalyzed reactions, with added chemical and enzymatic processes that incorporate the recently developed biochemical filtering steps into the functioning of this biocatalytic…

Enzymes show two distinct transport behaviors in the presence of their substrates in solution. First, their diffusivity enhances with increasing substrate concentration. In addition, enzymes perform directional motion toward regions with…

Proton-coupled electron transfers (PCET) are elementary steps in electrocatalysis. However, accurate calculations of PCET rates remain challenging, especially considering nuclear quantum effects (NQEs) under a constant potential condition.…

1. Role of inter-domain water clusters in large-scale dynamics of proteins; 2. Description of large-scale dynamics of proteins based on generalized Stokes-Einstein and Eyring-Polany equation; 3. Dynamic model of protein-ligand complexes…

We perform a phase-space analysis of strong-field enhanced ionisation in molecules, with emphasis on quantum-interference effects. Using Wigner quasi-probability distributions and the quantum Liouville equation, we show that the momentum…

Some of the key proteins essential for important cellular processes are capable of recruiting other proteins from the cytosol to phospholipid membranes. The physical basis for this cooperativity of binding is, surprisingly, still unclear.…

We consider the prototypical deuterium-tritium fusion reaction. At intermediate initial kinetic energies (in the keV regime), a major bottle-neck of this reaction is the Coulomb barrier between the nuclei, which is overcome by tunneling.…

Electron transmission through molecules and molecular interfaces has been a subject of intensive research due to recent interest in electron transfer phenomena underlying the operation of the scanning tunneling microscope (STM) on one hand,…

Some features of the field induced phase transition accompanied by the vacuum creation of an electron-positron plasma (EPP) in strong time-dependent electric fields have been discussed in the work [1] in the domain of the tunneling…