Search results for "Computation"
showing 10 items of 7362 documents
1H and 13C shielding measurements in comparison with DFT calculations performed for two 2-(acetyloamino)-N,N-dimethyl-3-phenylacrylamide isomers
2015
Abstract We present measurements of 1H and 13C shielding for (2E)- and (2Z)-2-(acetyloamino)-N,N-dimethyl-3-phenylacrylamide isomers in solutions. Practically the same values of the shielding were obtained using internal and external referencing. For the interpretation, we explore DFT calculations of shieldings performed at the rovibrationally averaged geometries. The comparison of the experimental and theoretical results is verified both for the shielding and chemical shift. It appears that some inaccuracies in the calculations of the chemical shift can be reduced due to the error compensation while subtracting the reference shielding. As shown the measurement of magnetic shielding can be …
New QM/MM implementation of the DFTB3 method in the gromacs package.
2015
The approximate density-functional tight-binding theory method DFTB3 has been implemented in the quantum mechanics/molecular mechanics (QM/MM) framework of the Gromacs molecular simulation package. We show that the efficient smooth particle–mesh Ewald implementation of Gromacs extends to the calculation of QM/MM electrostatic interactions. Further, we make use of the various free-energy functionalities provided by Gromacs and the PLUMED plugin. We exploit the versatility and performance of the current framework in three typical applications of QM/MM methods to solve biophysical problems: (i) ultrafast proton transfer in malonaldehyde, (ii) conformation of the alanine dipeptide, and (iii) el…
Oxygen isotope composition of North American bobcat (Lynx rufus) and puma (Puma concolor) bone phosphate: implications for provenance and climate rec…
2015
Feline carnivores are threatened by illegal wildlife trade. Tracing the provenance of unknown felid tissues via stable isotope analysis could provide important information in wildlife crime investigations. The oxygen isotope composition of mammalian skeletal phosphate (δ18Op) is widely applied to trace the origin of animal remains and to reconstruct migratory patterns in palaeontological, archaeological, ecological and wildlife forensic applications. Teeth and bones of terrestrial mammals form at constant body temperature in isotope equilibrium with body water, which is predominantly controlled by ingested meteoric water (δ18Ow) that varies systematically with latitude, altitude and climate…
Descriptional and Computational Complexity of the Circuit Representation of Finite Automata
2018
In this paper we continue to investigate the complexity of the circuit representation of DFA—BC-complexity. We compare it with nondeterministic state complexity, obtain upper and lower bounds which differ only by a factor of 4 for a Binary input alphabet. Also we prove that many simple operations (determining if a state is reachable or if an automaton is minimal) are PSPACE-complete for DFA given in circuit representation.
An Approximate Determinization Algorithm for Weighted Finite-State Automata
2001
Nondeterministic weighted finite-state automata are a key abstraction in automatic speech recognition systems. The efficiency of automatic speech recognition depends directly on the sizes of these automata and the degree of nondeterminism present, so recent research has studied ways to determinize and minimize them, using analogues of classical automata determinization and minimization. Although, as we describe here, determinization can in the worst case cause poly-exponential blowup in the number of states of a weighted finite-state automaton, in practice it is remarkably successful. In extensive experiments in automatic speech recognition systems, deterministic weighted finite-state autom…
Supplementary tables from Antibiotics accelerate growth at the expense of immunity
2021
This file contains the enrichment, annotation, a list of pathogenic bacteria, the primer sequences, and life-history data
Quantum versus Probabilistic One-Way Finite Automata with Counter
2001
The paper adds the one-counter one-way finite automaton [6] to the list of classical computing devices having quantum counterparts more powerful in some cases. Specifically, two languages are considered, the first is not recognizable by deterministic one-counter one-way finite automata, the second is not recognizable with bounded error by probabilistic one-counter one-way finite automata, but each recognizable with bounded error by a quantum one-counter one-way finite automaton. This result contrasts the case of one-way finite automata without counter, where it is known [5] that the quantum device is actually less powerful than its classical counterpart.
Multiple Usage of Random Bits in Finite Automata
2012
Finite automata with random bits written on a separate 2-way readable tape can recognize languages not recognizable by probabilistic finite automata. This shows that repeated reading of random bits by finite automata can have big advantages over one-time reading of random bits.
Tally languages accepted by Monte Carlo pushdown automata
1997
Rather often difficult (and sometimes even undecidable) problems become easily decidable for tally languages, i.e. for languages in a single-letter alphabet. For instance, the class of languages recognizable by 1-way nondeterministic pushdown automata equals the class of the context-free languages, but the class of the tally languages recognizable by 1-way nondeterministic pushdown automata, contains only regular languages [LP81]. We prove that languages over one-letter alphabet accepted by randomized one-way 1-tape Monte Carlo pushdown automata are regular. However Monte Carlo pushdown automata can be much more concise than deterministic 1-way finite state automata.
Local automata and completion
1993
The problem of completing a finite automata preserving its properties is here investigated in the case of deterministic local automata. We show a decision procedure and give an algorithm which complete a deterministic local automaton (if the completion exists) with another one, having the same number of states.