Journal ArticleDOI
Structural Selection by Microsolvation: Conformational Locking of Tryptamine
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TLDR
Ab initio calculations confirm much larger energy differences between the conformers of the water complex than between those of the monomers.Abstract:
The conformational space of tryptamine has been thoroughly investigated using rotationally resolved laser-induced fluorescence spectroscopy. Six conformers could be identified on the basis of the inertial parameters of several deuterated isotopomers. Upon attaching a single water molecule, the conformational space collapses into a single conformer. For the hydrogen-bonded water cluster, this conformer is identified unambiguously as tryptamine A. In the complex, the water molecule acts as proton donor with respect to the amino group. An additional interaction with one of the aromatic C-H bonds selectively stabilizes the observed conformer more than all other conformers. Ab initio calculations confirm much larger energy differences between the conformers of the water complex than between those of the monomers.read more
Citations
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Journal ArticleDOI
Gas-phase spectroscopy of biomolecular building blocks.
TL;DR: Recent results help elucidate structure and hydrogen-bonded interactions, as well as showcase a successful interplay between theory and experiment in gas-phase spectroscopy.
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Application of genetic algorithms in automated assignments of high-resolution spectra
W. Leo Meerts,Michael Schmitt +1 more
TL;DR: In this paper, an automated assignment and fitting procedure for high-resolution rotationally resolved spectra is described based on the application of GA and both frequency and intensity information of these spectra are used.
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Microsolvation of Formamide: A Rotational Study
TL;DR: The results on monohydrated formamide clusters can help to explain the observed preferences of bound water in proteins and clear evidence of sigma-bond cooperativity effects emerges when comparing the structures of the mono- and dihydratedformamide clusters.
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High-Resolution Spectroscopic Studies of Complexes Formed by Medium-Size Organic Molecules
Maurizio Becucci,Sonia Melandri +1 more
TL;DR: The aim of this review is to underline how the different experimental and theoretical methods converge in giving a detailed picture of weak interactions in small molecular adducts involving medium-size molecules.
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Isolated monohydrates of a model peptide chain: effect of a first water molecule on the secondary structure of a capped phenylalanine.
TL;DR: A careful analysis of the final hydrate distribution together with a detailed theoretical investigation of the potential energy surface of the monohydrates demonstrates that solvation occurs from the conformational distribution of the isolated peptide monomers.
References
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Book
Genetic algorithms in search, optimization, and machine learning
TL;DR: In this article, the authors present the computer techniques, mathematical tools, and research results that will enable both students and practitioners to apply genetic algorithms to problems in many fields, including computer programming and mathematics.
Genetic algorithms in search, optimization and machine learning
TL;DR: This book brings together the computer techniques, mathematical tools, and research results that will enable both students and practitioners to apply genetic algorithms to problems in many fields.
Book
Adaptation in natural and artificial systems
TL;DR: Names of founding work in the area of Adaptation and modiication, which aims to mimic biological optimization, and some (Non-GA) branches of AI.
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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
TL;DR: In this paper, a direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors.
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