2011
DOI: 10.1039/c1cp20175a
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Effects of external electric fields on double proton transfer kinetics in the formic acid dimer

Abstract: Molecules can be exposed to strong local electric fields of the order of 10(8)-10(10) V m(-1) in the biological milieu. The effects of such fields on the rate constant (k) of a model reaction, the double-proton transfer reaction in the formic acid dimer (FAD), are investigated. The barrier heights and shapes are calculated in the absence and presence of several static homogenous external fields ranging from 5.14 × 10(8) to 5.14 × 10(9) V m(-1) using density functional theory (DFT/B3LYP) and second order Møller… Show more

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Cited by 134 publications
(129 citation statements)
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“…This proposition is further substantiated by some recent works which show that biological systems can experience a strong electric field with magnitude ranging from $10 8 to $10 10 Vm À1 [12,13].…”
Section: Introductionsupporting
confidence: 59%
See 1 more Smart Citation
“…This proposition is further substantiated by some recent works which show that biological systems can experience a strong electric field with magnitude ranging from $10 8 to $10 10 Vm À1 [12,13].…”
Section: Introductionsupporting
confidence: 59%
“…Moreover, the ground and excited state of phenylalanine is envisaged to be influenced by the presence of external electric field, especially in the context of biological systems where the ions present in cellular environment, polar sugar-phosphate back bone and charged histones impart strong local electric field [12]. This proposition is further substantiated by some recent works which show that biological systems can experience a strong electric field with magnitude ranging from $10 8 to $10 10 Vm À1 [12,13].…”
Section: Introductionmentioning
confidence: 93%
“…49 Aer energy minimization and 4 ns equilibration in the NPT ensemble, the systems were additionally equilibrated for 1 ns in the canonical (NVT) ensemble at 310 K. The volume of the simulation box was found to converge during the equilibration period (see Fig. 77,78 As our simulation box size in the x-direction is $100Å, the strength of the external eld applied along the x-direction ranged from about 9.7 Â 10 À5 to 4.4 Â 10 À4 a.u ( Table 1). Following this, a uniform electric eld of strength E x was applied in the direction parallel to the SWCNT axis (i.e.…”
Section: Adaptive Biasing Force (Abf) Free Energy Calculationsmentioning
confidence: 99%
“…The seemingly endless potential of electric fields as a means for the control of chemical reactivity has sparked a lot of interest, not only from the biochemistry community, but also from organic chemists, as well as others . As a consequence, there is an increasing need for computational and theoretical chemists to extend their activities and expertise to this new research field.…”
Section: Introductionmentioning
confidence: 99%