Already two water molecules change planar H-bonded structures of the adenine···thymine base pair to the stacked ones: a molecular dynamics simulations study
Literature Information
The dynamical structure of the adenine···thymine nucleic acid base pair exposed to a small number of water molecules (from 1 to 216) was determined using molecular dynamics simulations with Cornell et al. force field (W. D. Cornell, P. Cieplak, C. I. Bayly, I. R.Gould, K. M. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. E. Caldwell and P. Kollman, J. Am. Chem. Soc., 1995, 117, 5179). The gradual increase of hydration number results in a transition from planar base pair structures to nonplanar ones, and already for two water molecules the population of stacked structures is higher than that of planar structures.
Related Literature
Stereoselective fluorescence quenching by photoinduced electron transfer in naphthalene-amine dyads
Sergio Abad, Miguel A. Miranda
DOI: 10.1039/B301414B
Fraction of the CoMoS phases accessible to NO in Co–Mo hydrodesulfurization catalysts
Yasuaki Okamoto, Masatoshi Kawano, Takeshi Kubota
DOI: 10.1039/B301487H
A novel and efficient method for the Pd-catalysed oxidative carbonylation of amines to symmetrically and unsymmetrically substituted ureas
Bartolo Gabriele, Raffaella Mancuso, Giuseppe Salerno, Mirco Costa
DOI: 10.1039/B211740A
A new organic superconductor, (DODHT)2BF4·H2O
Hiroyuki Nishikawa, Asami Machida, Takanobu Morimoto, Koichi Kikuchi, Takeshi Kodama, Isao Ikemoto, Jun-ichi Yamada, Harukazu Yoshino, Keizo Murata
DOI: 10.1039/B211275B
High temperature synthesis of a noncentrosymmetric site-ordered cobalt aluminophosphate related to the pollucite structure
P. Bishop
DOI: 10.1039/B300037K
Synthesis and crystallographic structure of a novel photoresponsive azobenzene-containing organosilane
Nanguo Liu, Darren R. Dunphy, Mark A. Rodriguez, Sarany Singer
DOI: 10.1039/B301569F
Structural and magnetic properties of a self-assembled spheroidal triakonta-hexanuclear Cu36 cluster
Tareque S. M. Abedin, Laurence K. Thompson, David O. Miller, Erik Krupicka
DOI: 10.1039/B211401C
A highly sensitive and selective fluorescent molecular sensor for Pb(ii) based on a calix[4]arene bearing four dansyl groups
Rémi Métivier, Isabelle Leray, Bernard Valeur
DOI: 10.1039/B301323E
Decorating catalytic palladium nanoparticles on carbon nanotubes in supercritical carbon dioxide
Yuehe Lin, Chien M. Wai
DOI: 10.1039/B211350C
Facile fabrication of polypyrrolenanotubes using reverse microemulsion polymerization
Jyongsik Jang, Hyeonseok Yoon
DOI: 10.1039/B211716A
You might also like
What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?
When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...
What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?
When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...
How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?
Waste containing this compound (CAS: 62921-74-8) should be handled according to ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?
There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...
How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?
Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...
How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?
Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...
How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?
Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...
How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?
5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![[4-Amino-2-(methylsulfanyl)-5-pyrimidinyl]methanol structure [4-Amino-2-(methylsulfanyl)-5-pyrimidinyl]methanol structure](https://static.chemtradehub.com/structs/588/588-36-3-fc73.webp)


