Related papers: A Proposal on Quantum Histone Modification in Gene…
The thermodynamic properties for three different types of off-lattice four-strand beta-sheet protein models interacting via a hybrid Go-type potential have been investigated. Discontinuous molecular dynamic simulations have been performed…
Solid state quantum computing proposals rely on adiabatic operations of the exchange gate among localized spins in nanostructures. We study corrections to the Heisenberg interaction between lateral semiconductor quantum dots in an external…
This work considers how the properties of hydrogen bonded complexes, D-H....A, are modified by the quantum motion of the shared proton. Using a simple two-diabatic state model Hamiltonian, the analysis of the symmetric case, where the donor…
The quantum mechanical counterpart of the famous Stoner-Wohlfarth model -- an easy-axis magnet in a tilted magnetic field -- is studied theoretically and through simulations, as a function of the spin-size $S$ in a sweeping longitudinal…
Low-temperature thermodynamics of the classical frustrated ferromagnetic spin chain near the ferromagnet-helimagnet transition point is studied by means of mapping to the continuum limit. The calculation of the partition function and spin…
The protein dynamical transition is investigated as a function of protein structure using terahertz time domain spectroscopy (THz-TDS). Measurements performed for native state and denatured hen egg white lysozyme (HEWL) show that protein…
Adaptive techniques make practical many quantum measurements that would otherwise be beyond current laboratory capabilities. For example: they allow discrimination of nonorthogonal states with a probability of error equal to the Helstrom…
Quantum phase transitions are sudden changes in the ground-state wavefunction of a many-body system that can occur as a control parameter such as a concentration or a field strength is varied. They are driven purely by the competition…
A scarcity of known chemical kinetic parameters leads to the use of many reaction rate estimates, which are not always sufficiently accurate, in the construction of detailed kinetic models. To reduce the reliance on these estimates and…
A mixed quantal-semiquantal theory is presented in which the semiquantal squeezed-state wave packet describes the heavy degrees of freedom. We first derive mean-field equations of motion from the time-dependent variational principle. Then,…
We determine the sensitivity to a possible variation of the proton-to-electron mass ratio \mu for torsion-wagging-rotation transitions in the ground state of methylamine (CH3NH2). Our calculation uses an effective Hamiltonian based on a…
Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…
The high-temperature atom exchange and dissociation reaction dynamics of the O($^3$P) + O$_2(^3\Sigma_g^{-} )$ system are investigated based on a new reproducing kernel-based representation of high-level multi-reference configuration…
Quasi-forbidden electronic transitions in atoms and quasi-degenerate vibronic transitions in molecules serve as powerful probes of hypothetical temporal variations of fundamental constants. Computation of the sensitivity of a transition to…
Understanding the relationship between protein sequence, function, and stability is a fundamental problem in biology. While high-throughput methods have produced large numbers of sequence-function pairs, functional assays do not distinguish…
To understand the recently observed mysterious non-adiabatic energy transfer for hyperthermal H atom scattering from a semiconductor surface, Ge(111)c(2*8), we present a mixed quantum-classical non-adiabatic molecular dynamics model based…
The change of the vibrational energy within a molecule after collisions with another molecule plays an essential role in the evolution of molecular internal energy distributions, which is also the limiting process in the relaxation of the…
Protein folding, which dictates the protein structure from its amino acid sequence, is half a century old problem of biology. The function of the protein correlates with its structure, emphasizing the need of understanding protein folding…
Quantum thermodynamics aims at investigating both the emergence and the limits of the laws of thermodynamics from a quantum mechanical microscopic approach. In this scenario, thermodynamic processes with no heat exchange, namely, adiabatic…
Horizontal gene Transfer (HT) denotes the transmission of genetic material between two living organisms, while the vertical transmission refers to a DNA transfer from parents to their offspring. Consistent experimental evidence report that…