The traveling car renter problem (TCRP) is a variant of the Traveling Salesman Problem (TSP) wherein the salesman utilizes rented cars for travel. The primary objective of this problem is to identify a solution that minimizes the cumulative operating costs. Given its classification as a non-deterministic polynomial (NP) problem, traditional computers are not proficient in effectively resolving it. Conversely, DNA computing exhibits unparalleled advantages when confronted with NP-hard problems. This paper presents a DNA algorithm, based on the Adleman-Lipton model, as a proposed approach to address TCRP. The solution for TCRP can be acquired by following a series of fundamental steps, including coding, interaction, and extraction. The time computing complexity of the proposed DNA algorithm is O(n2m) for TCRP with n cities and m types of cars. By conducting simulation experiments, the solutions for certain instances of TCRP are computed and compared to those obtained by alternative algorithms. The proposed algorithm further illustrates the potential of DNA computing, as a form of parallel computing, to address more intricate large-scale problems.

The MoCu CO dehydrogenase enzyme not only transforms CO into CO2 but it can also oxidise H2. Even if its hydrogenase activity has been known for decades, a debate is ongoing on the most plausible mode for the binding of H2 to the enzyme active site and the hydrogen oxidation mechanism. In the present work, we provide a new perspective on the MoCu-CODH hydrogenase activity by improving the in silico description of the enzyme. Energy refinement-by means of the BigQM approach-was performed on the intermediates involved in the dihydrogen oxidation catalysis reported in our previously published work (Rovaletti, et al. \"Theoretical Insights into the Aerobic Hydrogenase Activity of Molybdenum-Copper CO Dehydrogenase.\" Inorganics 7 (2019) 135). A suboptimal description of the H2-HN(backbone) interaction was observed when the van der Waals parameters described in previous literature for H2 were employed. Therefore, a new set of van der Waals parameters is developed here in order to better describe the hydrogen-backbone interaction. They give rise to improved binding modes of H2 in the active site of MoCu CO dehydrogenase. Implications of the resulting outcomes for a better understanding of hydrogen oxidation catalysis mechanisms are proposed and discussed.

Molecular communication via diffusion (MCvD) is a method of achieving nano- and micro-scale connectivity by utilizing the free diffusion mechanism of information molecules. The randomness in diffusive propagation is the main cause of inter-symbol interfe-rence (ISI) and the limiting factor of high data rate MCvD applications. In this paper, an apertured plane is considered between the transmitter and the receiver of an MCvD link. Either after being artificially placed or occurring naturally, surfaces or volumes that resemble an apertured plane only allow a fraction of the molecules to pass. Contrary to intuition, it is observed that such topology may improve communication performance, given the molecules that can pass through the aperture are the ones that take more directed paths towards the receiver. Furthermore, through both computer simulations and a theoretical signal evaluation metric named signal-to-interference and noise amplitude ratio (SINAR), it is found that the size of the aperture imposes a trade-off between the received signal power and the ISI combating capability of an MCvD system, hinting to an optimal aperture size that minimizes the bit error rate (BER). It is observed that the trend of BER is accurately mirrored by SINAR, suggesting the proposed metric\'s applicability to optimization tasks in MCvD systems, including finding the optimal aperture size of an apertured plane. In addition, computer simulations and SINAR show that said optimal aperture size is affected by the location of the aperture and the bit rate. Lastly, the paper analyzes the effects of radial and angular offsets in the placement of the apertured plane, and finds that a reduction in BER is still in effect up to certain offset values. Overall, our results imply that apertured plane-like surfaces may actually help communication efficiency, even though they reduce the received signal power.

DNA molecular machines have great potential for use in computing systems. Since Adleman originally introduced the concept of DNA computing through his use of DNA strands to solve a Hamiltonian path problem, a range of DNA-based computing elements have been developed, including logic gates, neural networks, finite state machines (FSMs) and non-deterministic universal Turing machines. DNA molecular machines can be controlled using electrical signals and the state of DNA nanodevices can be measured using electrochemical means. However, to the best of our knowledge there has as yet been no demonstration of a fully integrated biomolecular computing system that has multiple levels of information processing capacity, can accept electronic inputs and is capable of independent operation. Here we address the question of how such a system could work. We present simulation results showing that such an integrated hybrid system could convert electrical impulses into biomolecular signals, perform logical operations and take a decision, storing its history. We also illustrate theoretically how the system might be able to control an autonomous robot navigating through a maze. Our results suggest that a system of the proposed type is technically possible but for practical applications significant advances would be required to increase its speed.

Great advances in biotechnology have allowed the construction of a computer from DNA. One of the proposed solutions is a biomolecular finite automaton, a simple two-state DNA computer without memory, which was presented by Ehud Shapiro\'s group at the Weizmann Institute of Science. The main problem with this computer, in which biomolecules carry out logical operations, is its complexity - increasing the number of states of biomolecular automata. In this study, we constructed (in laboratory conditions) a six-state DNA computer that uses two endonucleases (e.g. AcuI and BbvI) and a ligase. We have presented a detailed experimental verification of its feasibility. We described the effect of the number of states, the length of input data, and the nondeterminism on the computing process. We also tested different automata (with three, four, and six states) running on various accepted input words of different lengths such as ab, aab, aaab, ababa, and of an unaccepted word ba. Moreover, this article presents the reaction optimization and the methods of eliminating certain biochemical problems occurring in the implementation of a biomolecular DNA automaton based on two endonucleases.

Absolute rate coefficients for the reaction between the important environmental free radical oxidant NO3. and a series of N- and C-protected amino acids, di- and tripeptides were determined using 355 nm laser flash photolysis of cerium(IV) ammonium nitrate in the presence of the respective substrates in acetonitrile at 298±1 K. Through combination with computational studies it was revealed that the reaction with acyclic aliphatic amino acids proceeds through hydrogen abstraction from the α-carbon, which is associated with a rate coefficient of about 1.8×106  m-1  s-1 per abstractable hydrogen atom. The considerably faster reaction with phenylalanine [k=(1.1±0.1)×107  m-1  s-1 ] is indicative for a mechanism involving electron transfer. An unprecedented amplification of the rate coefficient by a factor of 7-20 was found with di- and tripeptides that contain more than one phenylalanine residue. This suggests a synergistic effect between two aromatic rings in close vicinity, which makes such peptide sequences highly vulnerable to oxidative damage by this major environmental pollutant.

In this paper, a comprehensive analysis of the sampling-based optimum signal detection in ideal (i.e., free) diffusion-based concentration-encoded molecular communication (CEMC) system has been presented. A generalized amplitude-shift keying (ASK)-based CEMC system has been considered in diffusion-based noise and intersymbol interference (ISI) conditions. Information is encoded by modulating the amplitude of the transmission rate of information molecules at the TN. The critical issues involved in the sampling-based receiver thus developed are addressed in detail, and its performance in terms of the number of samples per symbol, communication range, and transmission data rate is evaluated. ISI produced by the residual molecules deteriorates the performance of the CEMC system significantly, which further deteriorates when the communication range and/or the transmission data rate increase(s). In addition, the performance of the optimum receiver depends on the receiver\'s ability to compute the ISI accurately, thus providing a trade-off between receiver complexity and achievable bit error rate (BER). Exact and approximate detection performances have been derived. Finally, it is found that the sampling-based signal detection scheme thus developed can be applied to both binary and multilevel (M-ary) ASK-based CEMC systems, although M-ary systems suffer more from higher BER.

Molecular-based quantum cellular automata (m-QCA), as an extension of quantum-dot QCAs, offer a novel alternative in which binary information can be encoded in the molecular charge configuration of a cell and propagated via nearest-neighbor Coulombic cell-cell interactions. Appropriate functionality of m-QCAs involves a complex relationship between quantum mechanical effects, such as electron transfer processes within the molecular building blocks, and electrostatic interactions between cells. The influence of structural distortions of single m-QCA are addressed in this paper within a minimal model using an diabatic-to-adiabatic transformation. We show that even small changes of the classical square geometry between driver and target cells, such as those induced by distance variations or shape distortions, can make cells respond to interactions in a far less symmetric fashion, modifying and potentially impairing the expected computational behavior of the m-QCA.

The pK(a) values of a series of chiral Brønsted acids, including N-triflylphosphoramides, bis(sulfonyl)imides, bis(sulfuryl)imides, dicarboxylic acids, sulfonic acids, and N-phosphinyl phosphoramides, were predicted by using the SMD/M06-2x/6-311++G(2df,2p)//B3LYP/6-31+G(d) method in DMSO. The results revealed that the calculated pKa values ranged from -9.06 to 12.18 for different types of acids. The influence of acidic strength on reactivity and stereoselectivity was discussed using the calculated acidity data. Given that the choice of catalyst with appropriate acidity is the primary condition, several new catalyst candidates were designed by calculating corresponding pK(a) values of parent acids.

The crystal structures of loxapine succinate [systematic name: 4-(2-chlorodibenzo[b,f][1,4]oxazepin-11-yl)-1-methylpiperazin-1-ium 3-carboxypropanoate], C18H19ClN3O(+)·C4H5O4(-), and loxapine succinate monohydrate {systematic name: bis[4-(2-chlorodibenzo[b,f][1,4]oxazepin-11-yl)-1-methylpiperazin-1-ium] succinate succinic acid dihydrate}, 2C18H19ClN3O(+)·C4H4O4(2-)·C4H6O4·2H2O, have been determined using X-ray powder diffraction and single-crystal X-ray diffraction, respectively. Fixed cell geometry optimization calculations using density functional theory confirmed that the global optimum powder diffraction derived structure also matches an energy minimum structure. The energy calculations proved to be an effective tool in locating the positions of the H atoms reliably and verifying the salt configuration of the structure determined from powder data. Crystal packing analysis of these structures revealed that the loxapine succinate structure is based on chains of protonated loxapine molecules while the monohydrate contains dispersion stabilized centrosymmetric dimers. Incorporation of water molecules within the crystal lattice significantly alters the molecular packing and protonation state of the succinic acid.