We study the role of quantum fluctuations of atomic nuclei in the real-time dynamics of non-equilibrium macro-molecular transitions. To this goal we introduce an extension of the dominant reaction pathways formalism, in which the quantum corrections to the classical overdamped Langevin dynamics are rigorously taken into account to order ħ(2). We first illustrate our approach in simple cases, an...

Discrete-space Markov models are a convenient way of describing the kinetics of biomolecules. The most common strategies used to validate these models employ statistics from simulation data, such as the eigenvalue spectrum of the inferred rate matrix, which are often associated with large uncertainties. Here, we propose a Bayesian approach, which makes it possible to differentiate between model...

The concept of the atomic charge is extensively used to model the electrostatic properties of proteins. Atomic charges are not only the basis for the electrostatic energy term in biomolecular force fields but are also derived from quantum mechanical computations on protein fragments to get more insight into their electronic structure. Unfortunately there are many atomic charge schemes which lea...

Cinnamon zeylanicum is one of many herbal medications. This herb contains different materials like, cumarin, cinnamaldehyde and cinnamic acid. The plant plays a role as antiallergic, antiviral, antimicrobial, anti-inflammatory antioxidant other health conditions. study focused on the therapeutic effect cinnamon oil hepatorenal toxicity induced by ciprofloxacin in male rats. Forty rats were hous...

The title compound, C(13)H(18)N(2)O(2), is an N(4)-isopropyl-l-phenyl-alanine-based oxadiazinanone. Although the two mol-ecules in the asymmetric unit are oriented appropriately for hydrogen bonding, the distance between the donor and acceptor atoms is large enough to support only weak, if any, hydrogen bonding. The absolute configuration is known based on the known starting compounds in the sy...

Accelerated molecular dynamics (aMD) is an enhanced-sampling method that improves the conformational space sampling by reducing energy barriers separating different states of a system. Here we present the implementation of aMD in the parallel simulation program NAMD. We show that aMD simulations performed with NAMD have only a small overhead compared with classical MD simulations. Through examp...

BACKGROUND The effects of continuous blood flow and reduced pulsatility on major organ function have not been studied in detail. METHODS AND RESULTS We evaluated renal (creatinine and blood urea nitrogen) and hepatic (aspartate transaminase, alanine transaminase, and total bilirubin) function in 309 (235 male, 74 female) advanced heart failure patients who had been supported with the HeartMat...

320 one-day male broilers (ross 308) were divided in 4 treatments (with 4 replicate and 20 chicks for a replicate). all of broilers reared under a cold environmental temperature to induce ascites .experimental treatments were included 1: was fed a commercial corn-soybean meal- based diet meeting nrc (1994) including 1.2% arg and 40 iu of vitamin e/kg (control), 2: control with 400 iu of vitamin...