Computer Simulations of Complex Chemical Systems: Solvation of DNA and Solvent Effects in Conformational Transitions

1981 ◽  
Vol 25 (4) ◽  
pp. 315-326 ◽  
Author(s):  
Enrico Clementi
Keyword(s):  
Computer Simulations ◽  
Solvent Effects ◽  
Conformational Transitions ◽  
Complex Chemical ◽  
Chemical Systems

scholarly journals Machine learning of solvent effects on molecular spectra and reactions

2021 ◽  
Author(s):  
Michael Gastegger ◽  
Kristof T Schütt ◽  
Klaus Robert Mueller
Keyword(s):  
Machine Learning ◽  
Solvent Effects ◽  
Theoretical Chemistry ◽  
Molecular Spectra ◽  
Complex Chemical ◽  
Chemical Systems

Fast and accurate simulation of complex chemical systems in environments such as solutions is a long standing challenge in theoretical chemistry. In recent years, machine learning has extended the boundaries...

scholarly journals Molecular Diversity Required for the Formation of Autocatalytic Sets

Life ◽  
2019 ◽  
Vol 9 (1) ◽  
pp. 23 ◽  
Author(s):  
Wim Hordijk ◽  
Mike Steel ◽  
Stuart Kauffman
Keyword(s):  
Computer Simulations ◽  
Molecular Diversity ◽  
Complex Chemical ◽  
Reaction Systems ◽  
Chemical Reaction Systems ◽  
Chemical Systems ◽  
Autocatalytic Sets ◽  
Random Polymer ◽  
Systems Chemistry ◽  
Simulation Based

Systems chemistry deals with the design and study of complex chemical systems. However, such systems are often difficult to investigate experimentally. We provide an example of how theoretical and simulation-based studies can provide useful insights into the properties and dynamics of complex chemical systems, in particular of autocatalytic sets. We investigate the issue of the required molecular diversity for autocatalytic sets to exist in random polymer libraries. Given a fixed probability that an arbitrary polymer catalyzes the formation of other polymers, we calculate this required molecular diversity theoretically for two particular models of chemical reaction systems, and then verify these calculations by computer simulations. We also argue that these results could be relevant to an origin of life scenario proposed recently by Damer and Deamer.

scholarly journals Topology-based Visualization of Transformation Pathways in Complex Chemical Systems

2011 ◽  
Vol 30 (3) ◽  
pp. 663-672 ◽  
Author(s):  
K. Beketayev ◽  
G.H. Weber ◽  
M. Haranczyk ◽  
P.-T. Bremer ◽  
M. Hlawitschka ◽  
...  
Keyword(s):  
Complex Chemical ◽  
Chemical Systems ◽  
Transformation Pathways

Analysis of the Bromate−Sulfite−Ferrocyanide pH Oscillator Using the Particle Filter: Toward the Automated Modeling of Complex Chemical Systems

2010 ◽  
Vol 114 (37) ◽  
pp. 10090-10096 ◽  
Author(s):  
Naoya Sato ◽  
Hiroshi H. Hasegawa ◽  
Rika Kimura ◽  
Yoshihito Mori ◽  
Noriaki Okazaki
Keyword(s):  
Particle Filter ◽  
Automated Modeling ◽  
Complex Chemical ◽  
Chemical Systems

scholarly journals From Supramolecular Chemistry to Complex Chemical Systems

2019 ◽  
Vol 25 (58) ◽  
pp. 13229-13230 ◽  
Author(s):  
Paolo Samorì ◽  
Nicolas Giuseppone
Keyword(s):  
Supramolecular Chemistry ◽  
Complex Chemical ◽  
Chemical Systems

Multi-Species Multi-Channel (MSMC): An Ab Initio- based Parallel Thermodynamic and Kinetic Code for Complex Chemical Systems

2015 ◽  
Vol 47 (9) ◽  
pp. 564-575 ◽  
Author(s):  
Minh V. Duong ◽  
Hieu T. Nguyen ◽  
Nghia Truong ◽  
Thong N.-M. Le ◽  
Lam K. Huynh
Keyword(s):  
Ab Initio ◽  
Complex Chemical ◽  
Chemical Systems
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