scholarly journals Assessing the Accuracy of Protein Structures by Quantum Mechanical Computations of13CαChemical Shifts

2009 ◽  
Vol 42 (10) ◽  
pp. 1545-1553 ◽  
Author(s):  
Jorge A. Vila ◽  
Harold A. Scheraga
Keyword(s):  
Protein Structures ◽  
Quantum Mechanical ◽  
Quantum Mechanical Computations

Quantum mechanical computations on very large molecular systems: The local self-consistent field method

1994 ◽  
Vol 15 (3) ◽  
pp. 269-282 ◽  
Author(s):  
Vincent Théry ◽  
Daniel Rinaldi ◽  
Jean-Louis Rivail ◽  
Bernard Maigret ◽  
György G. Ferenczy
Keyword(s):  
Field Method ◽  
Quantum Mechanical ◽  
Molecular Systems ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Quantum Mechanical Computations

Viability of aromatic all-pnictogen anions

2016 ◽  
Vol 18 (17) ◽  
pp. 11738-11745 ◽  
Author(s):  
Subhajit Mandal ◽  
Surajit Nandi ◽  
Anakuthil Anoop ◽  
Pratim Kumar Chattaraj
Keyword(s):  
Structure Stability ◽  
Quantum Mechanical ◽  
Quantum Mechanical Computations

The structure, stability, bonding and π-aromaticity in novel cyclic all-pnictogen heterocyclic anions, P2N3−and P3N2−, and in their heavier analogues are studied using quantum mechanical computations.

scholarly journals ANALYSIS OF QUANTUM FUNCTIONS

2003 ◽  
Vol 14 (05) ◽  
pp. 815-852 ◽  
Author(s):  
TOMOYUKI YAMAKAMI
Keyword(s):  
Systematic Study ◽  
Quantum Mechanical ◽  
Partial Functions ◽  
Quantum Computations ◽  
Quantum Mechanical Computations

This paper initiates a systematic study of quantum functions, which are (partial) functions defined in terms of quantum mechanical computations. Of all quantum functions, we focus on resource-bounded quantum functions whose inputs are classical bit strings. We prove complexity-theoretical properties and unique characteristics of these quantum functions by recent techniques developed for the analysis of quantum computations. We also discuss relativized quantum functions that make adaptive and nonadaptive oracle queries.

scholarly journals Quantum-mechanical Rotational and Vibrational Signatures of Astrophyscially relevant Gas-Phase Stereo-isomeric Species of Leucine

2020 ◽  
Author(s):  
Namrata Rani ◽  
. Vikas
Keyword(s):  
Perturbation Theory ◽  
Amino Acid ◽  
Interstellar Medium ◽  
Gas Phase ◽  
Spectroscopic Data ◽  
Outer Space ◽  
Quantum Mechanical ◽  
Complex Chemical ◽  
Quantum Mechanical Computations ◽  
Second Order Perturbation Theory

The search for life-supporting molecules in outer space is an ever growing endeavour. Towards this, the quantum-mechanical computations supporting the astronomical spectroscopic observations are becoming valuable tools to unravel the complex chemical network in the interstellar medium (ISM). In the present work, quantum-mechanical computations are performed to obtain the rotational and vibrational line-data of gas-phase conformers of amino acid Leucine and its isomeric species predicted to be involved in its stereoinversion under the conditions of ISM. These species exhibit diverse chemistry including branched skeleton and zwitterionic ammonium ylides. Notably, the present work employs vibrational second order perturbation theory to account for anharmonic effects in rotational and vibrational transitions. The spectroscopic data computed in this work can assist in the detection of Leucine and its isomeric species in different regions of ISM.

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