Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of 7-azaindole dimer

Kungwan, Nawee; Ogata, Yudai; Hannongbua, Supa; Tachikawa, Masanori

doi:10.1007/s00214-014-1553-y

Cited by 3 publications

(1 citation statement)

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“…The AIPIMD simulation (in which quantum effects are introduced to nuclei) was performed for 90,000 steps with 16 beads after a thermal equilibrium of 1,000 steps using a time step size of 0.1 fs. In the quantum calculations, the normal mode transformation to isolate the time scales associated with the different mode and the Nosé–Hoover chain thermostats were attached to each degree of freedom (3 NP sets where P and N mean the number of beads and number of nuclei, respectively) as recommended by Tuckerman et al, which has been also used in our previous work. ,,, The conventional AIMD simulation (in which nuclei were treated classically) was also performed for 1,500,000 steps with 1 bead after a thermal equilibrium run of 1,000 steps using a time step size of 0.1 fs.…”

Section: Computational Detailsmentioning

confidence: 99%

Solvent Dependence of Double Proton Transfer in the Formic Acid–Formamidine Complex: Path Integral Molecular Dynamics Investigation

et al. 2017

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Solvent dependence of double proton transfer in the formic acid-formamidine (FA-FN) complex at room temperature was investigated by means of ab initio path integral molecular dynamics (AIPIMD) simulation with taking nuclear quantum and thermal effects into account. The conductor-like screening model (COSMO) was applied for solvent effect. In comparison with gas phase, double proton delocalization between two heavy atoms (O and N) in FA-FN were observed with reduced proton transfer barrier height in low dielectric constant medium (<4.8). For dielectric constant medium at 4.8, the chance of finding these two protons are more pronounced due to the solvent effect which completely washes out the proton transfer barrier. In the case of higher dielectric constant medium (>4.8), the ionic species becomes more stable than the neutral ones and the formate anion and formamidium cation are thermodynamically stable. For ab initio molecular dynamics simulation, in low dielectric constant medium (<4.8) a reduction of proton transfer barrier with solvent effect is found to be less pronounced than the AIPIMD due to the absence of nuclear quantum effect. Moreover, the motions of FA-FN complex are significantly different with increasing dielectric constant medium. Such a difference is revealed in detail by the principal component analysis.

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Section: Computational Detailsmentioning

confidence: 99%

Solvent Dependence of Double Proton Transfer in the Formic Acid–Formamidine Complex: Path Integral Molecular Dynamics Investigation

et al. 2017

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Asymmetric hydrogen bonding in formic acid–nitric acid dimer observed by quantum molecular dynamics simulations

et al. 2017

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A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals

Sinitskiy

Voth

2015

The Journal of Chemical Physics

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Computational modeling of the condensed phase based on classical statistical mechanics has been rapidly developing over the last few decades and has yielded important information on various systems containing up to millions of atoms. However, if a system of interest contains important quantum effects, well-developed classical techniques cannot be used. One way of treating finite temperature quantum systems at equilibrium has been based on Feynman's imaginary time path integral approach and the ensuing quantum-classical isomorphism. This isomorphism is exact only in the limit of infinitely many classical quasiparticles representing each physical quantum particle. In this work, we present a reductionist perspective on this problem based on the emerging methodology of coarse-graining. This perspective allows for the representations of one quantum particle with only two classical-like quasiparticles and their conjugate momenta. One of these coupled quasiparticles is the centroid particle of the quantum path integral quasiparticle distribution. Only this quasiparticle feels the potential energy function. The other quasiparticle directly provides the observable averages of quantum mechanical operators. The theory offers a simplified perspective on quantum statistical mechanics, revealing its most reductionist connection to classical statistical physics. By doing so, it can facilitate a simpler representation of certain quantum effects in complex molecular environments.

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Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of 7-azaindole dimer

Cited by 3 publications

References 49 publications

Solvent Dependence of Double Proton Transfer in the Formic Acid–Formamidine Complex: Path Integral Molecular Dynamics Investigation

Solvent Dependence of Double Proton Transfer in the Formic Acid–Formamidine Complex: Path Integral Molecular Dynamics Investigation

Asymmetric hydrogen bonding in formic acid–nitric acid dimer observed by quantum molecular dynamics simulations

A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals

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