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  4. Beyond Static Structures: Putting Forth REMD as a Tool to Solve Problems in Computational Organic Chemistry
 
research article

Beyond Static Structures: Putting Forth REMD as a Tool to Solve Problems in Computational Organic Chemistry

Petraglia, Riccardo  
•
Nicolai, Adrien Georges  
•
Wodrich, Matthew  
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2016
Journal of Computational Chemistry

Computational studies of organic systems are frequently limited to static pictures that closely align with textbook style presentations of reaction mechanisms and isomerization processes. Of course, in reality chemical systems are dynamic entities where a multitude of molecular conformations exists on incredibly complex potential energy surfaces (PES). Here, we borrow a computational technique originally conceived to be used in the context of biological simulations, together with empirical force fields, and apply it to organic chemical problems. Replica-exchange molecular dynamics (REMD) permits thorough exploration of the potential energy surface. We combined REMD with density functional tight binding (DFTB), thereby establishing the level of accuracy necessary to analyze small molecular systems. Through the study of four prototypical problems: isomer identification, reaction mechanisms, temperature-dependent rotational processes, and catalysis, we reveal new insights and chemistry that likely would be missed using static electronic structure computations. The REMD-DFTB methodology at the heart of this study is powered by i-PI, which efficiently handles the interface between the DFTB and REMD codes.

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Type
research article
DOI
10.1002/jcc.24025
Web of Science ID

WOS:000367383400012

Author(s)
Petraglia, Riccardo  
Nicolai, Adrien Georges  
Wodrich, Matthew  
Ceriotti, Michele  
Corminboeuf, Clemence  
Date Issued

2016

Publisher

Wiley-Blackwell

Published in
Journal of Computational Chemistry
Volume

37

Issue

1

Start page

83

End page

92

Subjects

computational organic chemistry

•

replica exchange molecular dynamics

•

ab initio molecular dynamics

•

density functional tight binding

Note

Special Issue dedicated to Paul v. R. Schleyer

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCMD  
COSMO  
Available on Infoscience
July 1, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/115487
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