Modern quantum mechanical techniques and computations on the electronic structure of polymers

2005 ◽  
pp. 183-188
Author(s):  
J. M. André ◽  
B. Champagne ◽  
J. Delhalle ◽  
J. G. Fripiat ◽  
D. H. Mosley
Keyword(s):  
Electronic Structure ◽  
Quantum Mechanical

scholarly journals Quantum algorithm for alchemical optimization in material design

2021 ◽  
Author(s):  
Panagiotis Kl. Barkoutsos ◽  
Fotios Gkritsis ◽  
Pauline J. Ollitrault ◽  
Igor O. Sokolov ◽  
Stefan Woerner ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Drug Discovery ◽  
Chemical Composition ◽  
Quantum Algorithm ◽  
Material Design ◽  
Quantum Mechanical ◽  
Near Future

‘Alchemical’ quantum algorithm for the simultaneous optimisation of chemical composition and electronic structure for material design. By exploiting quantum mechanical principles this approach will boost drug discovery in the near future.

scholarly journals Revealing Quantum Mechanical Effects in Enzyme Catalysis with Large-Scale Electronic Structure Simulation

2018 ◽  
Author(s):  
Zhongyue Yang ◽  
Rimsha Mehmood ◽  
Mengyi Wang ◽  
Helena W. Qi ◽  
Adam H. Steeves ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Active Sites ◽  
Dna Methyltransferase ◽  
Enzyme Mechanism ◽  
Quantum Mechanical ◽  
Valuable Insight ◽  
Relative Importance ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Structure Properties

<div><div><div><p>Enzymes have evolved to facilitate challenging reactions at ambient conditions with specificity seldom matched by other catalysts. Computational modeling provides valuable insight into catalytic mechanism, and the large size of enzymes mandates multi-scale, quantum mechanical-molecular mechanical (QM/MM) simulations. Although QM/MM plays an essential role in balancing simulation cost to enable sampling with full QM treatment needed to understand electronic structure in enzyme active sites, the relative importance of these two strategies for understanding enzyme mechanism is not well known. We explore challenges in QM/MM for studying the reactivity and stability of three diverse enzymes: i) Mg2+-dependent catechol O-methyltransferase (COMT), ii) radical enzyme choline trimethylamine lyase (CutC), and iii) DNA methyltransferase (DNMT1), which has structural Zn2+ binding sites. In COMT, strong non-covalent interactions lead to long range coupling of electronic structure properties across the active site, but the more isolated nature of the metallocofactor in DNMT1 leads to faster convergence of some properties. We quantify these effects in COMT by computing covariance matrices of by-residue electronic structure properties during dynamics and along the reaction coordinate. In CutC, we observe spontaneous bond cleavage following initiation events, highlighting the importance of sampling and dynamics. We use electronic structure analysis to quantify the relative importance of CHO and OHO non-covalent interactions in imparting reactivity. These three diverse cases enable us to provide some general recommendations regarding QM/MM simulation of enzymes.</p></div></div></div>

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