Related papers: A Proposal on Quantum Histone Modification in Gene…
Statistical-mechanical lattice models for protein-DNA binding are well established as a method to describe complex ligand binding equilibriums measured in vitro with purified DNA and protein components. Recently, a new field of applications…
Experimental realization of magnetic field induced quantum phase transition (QPT) is reported for NH4CuPO4.H2O, a two spin cluster material with isotropic Heisenberg interaction. Experimental magnetization and specific heat data have been…
Transition rates among different states in a system of non-interacting quantum particles in contact with a heat reservoir include the factor $1\mp \bar{n}_i$, with a minus sign for fermions and a plus sign for bosons, where $\bar{n}_i$ is…
The fundamentals of a quantum heat engine are derived from first principles. The study is based on the equation of motion of a minimum set of operators which is then used to define the state of the system. The relation between the quantum…
The quantum motions of hydrogen (H) atoms play an important role in the dynamical properties and functionalities of condensed phase materials as well as biological systems. In this work, based on the transfer matrix method and…
The reaction dynamics of O(3P) + O2(3Sigma_g-) collisions in the O3(1A') electronic ground state is characterized on a high-level MRCI+Q/aug-cc-pVQZ potential energy surface represented as a reproducing kernel. For the atom exchange…
We present in this paper the main structural features and enthalpy details for the energy profiles of the title reactions, both for the exothermic (forward) path to NH$_{3}$ formation and for the endothermic (reverse) reaction to…
The twisting deformation of mechanically stretched DNA molecules is studied by a coarse grained Hamiltonian model incorporating the fundamental interactions that stabilize the double helix and accounting for the radial and angular base pair…
More than a century has passed since van't Hoff and Arrhenius formulated their celebrated rate theories, but there are still elusive aspects in the temperature-dependent phase transition kinetics of molecular systems. Here I present a…
Accurately determining a change in protein binding affinity upon mutations is important for the discovery and design of novel therapeutics and to assist mutagenesis studies. Determination of change in binding affinity upon mutations…
To describe vibrationally mediated configuration changes of adsorbates on surfaces we have developed a new theory to calculate both reaction rates and pathways. The method uses the T-matrix to describe excitations of vibrational states by…
The asymmetric responses of the system between the external force of right and left directions are called "nonreciprocal". There are many examples of nonreciprocal responses such as the rectification by p-n junction. However, the quantum…
Adiabatic approximations break down classically when a constant-energy contour splits into separate contours, forcing the system to choose which daughter contour to follow; the choices often represent qualitatively different behavior, so…
We investigate a simple fermionic system designed to detect an unknown hopping rate between two sites by analyzing current circulation. The system exploits geometric asymmetry and utilizes the connection between the additional energy…
Nonrelativistically forbidden, single-photon transition rates between low lying states of the helium atom are rigorously derived within quantum electrodynamics theory. Equivalence of velocity and length gauges, including relativistic…
In the last years, tens of thousands gene expression profiles for cells of several organisms have been monitored. Gene expression is a complex transcriptional process where mRNA molecules are translated into proteins, which control most of…
The variational principle of quantum mechanics is the backbone of hybrid quantum computing for a range of applications. However, as the problem size grows, quantum logic errors and the effect of barren plateaus overwhelm the quality of the…
Understanding the linear or nonlinear relationship between load and deformation in structural materials or structural frames is a key to a proper and a well-represented simulation. This research is dedicated to model a cyclic…
Phi-values are experimental measures of the effects of mutations on the folding kinetics of a protein. A central question is which structural information Phi-values contain about the transition state of folding. Traditionally, a Phi-value…
This article deals with non-adiabatic processes (i.e. processes excluded by the adiabatic theorem) from the geometrical (group-theoretical) point of view. An approximated formula for the probabilities of the non-adiabatic transitions is…