RNA structural dynamics as captured by molecular simulations: a comprehensive overview

J Sponer, G Bussi, M Krepl, P Banáš, S Bottaro… - Chemical …, 2018 - ACS Publications
With both catalytic and genetic functions, ribonucleic acid (RNA) is perhaps the most
pluripotent chemical species in molecular biology, and its functions are intimately linked to …

Tautomeric equilibria in relation to pi-electron delocalization

ED Raczyńska, W Kosińska, B Ośmiałowski… - Chemical …, 2005 - ACS Publications
Tautomerism, a particular case of isomerism, plays an important role in modern organic
chemistry, biochemistry, medicinal chemistry, pharmacology, molecular biology, and life …

Quantum chemical investigations on molecular clusters

SR Gadre, SD Yeole, N Sahu - Chemical reviews, 2014 - ACS Publications
A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …

[KÖNYV][B] Tautomerism: methods and theories

L Antonov - 2013 - books.google.com
Covering the gap between basic textbooks and over-specialized scientific publications, this
is the first reference available to describe this interdisciplinary topic for PhD students and …

The world of non-covalent interactions: 2006

P Hobza, R Zahradník… - Collection of …, 2006 - cccc.uochb.cas.cz
The review focusses on the fundamental importance of non-covalent interactions in nature
by illustrating specific examples from chemistry, physics and the biosciences. Laser …

On the convergence of the (ΔECCSD (T)− ΔEMP2) term for complexes with multiple H-bonds

P Jurečka, P Hobza - Chemical physics letters, 2002 - Elsevier
The MP2 and CCSD (T) interaction energies of the following cyclic complexes were studied:
formic acid dimer (FO–FO), formamide dimer (FA–FA), formamidine dimer (FI–FI) …

Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment, and in aqueous solution. Part 3. Adenine

M Hanus, M Kabeláč, J Rejnek… - The Journal of …, 2004 - ACS Publications
Altogether, 14 amino and imino tautomers of adenine were studied theoretically in the gas
phase, in a microhydrated environment (one and two water molecules), and in bulk water …

Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. Guanine: surprising …

M Hanus, F Ryjácek, M Kabelác, T Kubař… - Journal of the …, 2003 - ACS Publications
Altogether eight keto and enol tautomers of guanine were studied theoretically in the gas
phase, in a microhydrated environment (1 and 2 water molecules) and in bulk water. The …

Systematic quantum chemical study of DNA‐base tautomers

M Piacenza, S Grimme - Journal of Computational Chemistry, 2004 - Wiley Online Library
The relative energies of the energetically low‐lying tautomers of pyridone, cytosine, uracil,
thymine, guanine, and iso‐cytosine are studied by a variety of different quantum chemical …

Structure and binding energy of anion− π and cation− π complexes: a comparison of MP2, RI-MP2, DFT, and DF-DFT methods

D Quiñonero, C Garau, A Frontera… - The journal of …, 2005 - ACS Publications
Several complexes of benzene with cations, hexafluorobenzene with anions, 1, 3, 5-
trifluorobenzene with cations and anions, and s-triazine with cations and anions have been …