Nuclear quantum effect on the hydrogen-bonded structure of guanine–cytosine pair

Effects of monohydration on an adenine–thymine base pair

“…We found that the nuclear quantum effect on the motion depends on the positions of the bound water molecule. The 1 3 84 Page 2 of 12 Watson-Crick base pairs is found among computational results at BP86/TZ2P level in gas phase and experiment measurements in X-ray crystal structures. They found that the difference arises from the molecular environment (water, sugar, hydroxyl groups, counterions) surrounding base pairs.…”

“…Recently, various studies reported that both thermal and nuclear quantum effects are important to determine the hydrogen-bonded structures accurately [12][13][14][15][16][17][18][19][20][21][22]. Daido et al [12,13] studied the structure of Watson-Crick type isolated adenine-thymine and guanine-cytosine base pairs using the path integral hybrid Monte Carlo simulation.…”

“…Daido et al [12,13] studied the structure of Watson-Crick type isolated adenine-thymine and guanine-cytosine base pairs using the path integral hybrid Monte Carlo simulation. They found that the contributions of the nuclear quantum effect on hydrogen-bonded structures and the dynamics of the base pairs are significant, not only at low temperature, but also at temperature higher than room temperature.…”

Nuclear quantum effect and temperature dependency on the hydrogen‐bonded structure of base pairs

“…Recently, Pérez et al have performed Car–Parrinello MD (CPMD) and path integral CPMD simulations at 300 K. However, they used the model structures which do not include purine and pyrimidine rings to investigate the relative stability of tautomeric forms of base pairs. Analysis of full base pair structure including the nuclear quantum effect is only reported in G‐C pair at 300 K, while most studies have either limited the system or the degree of freedom in the simulations. Thus, there is little knowledge about the nuclear quantum effect and temperature dependency on full base pair structures.…”

“…We report hybrid Monte Carlo (HMC) and path integral hybrid Monte Carlo (PIHMC) simulations of Watson–Crick‐type A‐T and G‐C pairs. In the present study, we elucidate theoretically how nuclear quantum effect influences the hydrogen‐bonded structure of base pairs at several temperatures.…”