Free-Energy Simulations of Hydrogen Bonding versus Stacking of Nucleobases on a Graphene Surface-Reference-Cited by-同舟云学术

Free-Energy Simulations of Hydrogen Bonding versus Stacking of Nucleobases on a Graphene Surface

Published:2011-09-15 Issue:40 Volume:115 Page:19455-19462
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Spiwok Vojtěch¹,Hobza Pavel²³,Řezáč Jan²

Affiliation:

1. Department of Biochemistry and Microbiology, Institute of Chemical Technology, Prague, Technicka 3, 166 28 Prague 6, Czech Republic

2. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Molecular Systems, Flemingovo nám. 2, 166 10, Prague 6, Czech Republic

3. Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Palacky University, 771 46 Olomouc, Czech Republic

Publisher

American Chemical Society (ACS)

Subject

Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials

Link

https://pubs.acs.org/doi/pdf/10.1021/jp202491j

Reference47 articles.

1. Molecular Structure of Nucleic Acids: A Structure for Deoxyribose Nucleic Acid

2. True Stabilization Energies for the Optimal Planar Hydrogen-Bonded and Stacked Structures of Guanine···Cytosine, Adenine···Thymine, and Their 9- and 1-Methyl Derivatives: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels and Comparison with Experiment

3. Double-Helical → Ladder Structural Transition in the B-DNA is Induced by a Loss of Dispersion Energy

4. Potential Energy and Free Energy Surfaces of All Ten Canonical and Methylated Nucleic Acid Base Pairs: Molecular Dynamics and Quantum Chemical ab Initio Studies

5. At Nonzero Temperatures, Stacked Structures of Methylated Nucleic Acid Base Pairs and Microhydrated Nonmethylated Nucleic Acid Base Pairs are Favored over Planar Hydrogen-Bonded Structures: A Molecular Dynamics Simulations Study

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