Theoretical modeling of redox potentials of biomolecules

CG Chen, AN Nardi, A Amadei, M D'Abramo - Molecules, 2022 - mdpi.com
The estimation of the redox potentials of biologically relevant systems by means of
theoretical-computational approaches still represents a challenge. In fact, the size of these …

Rationalizing sequence and conformational effects on the guanine oxidation in different DNA conformations

AN Nardi, A Olivieri, M D'Abramo - The Journal of Physical …, 2022 - ACS Publications
The effect of the environment on the guanine redox potential is studied by means of a
theoretical–computational approach. Our data, in agreement with previous experimental …

Exact analytical ground state solution of 1D H with soft Coulomb potential

C Li - Journal of Mathematical Chemistry, 2022 - Springer
We provide the exact analytical ground state solution of one-dimensional H _2^+ 2+
molecule with soft Coulomb potential using our recently developed technique for solving …

Delocalization-assisted transport through nucleic acids in molecular junctions

J Valdiviezo, C Clever, E Beall, A Pearse, Y Bae… - Biochemistry, 2021 - ACS Publications
The flow of charge through molecules is central to the function of supramolecular machines,
and charge transport in nucleic acids is implicated in molecular signaling and DNA repair …

[HTML][HTML] Electron ratcheting in self-assembled soft matter

J Valdiviezo, P Zhang, DN Beratan - The Journal of Chemical Physics, 2021 - pubs.aip.org
Ratcheted multi-step hop** electron transfer systems can plausibly produce directional
charge transport over very large distances without requiring a source–drain voltage bias. We …

[PDF][PDF] Exact analytical ground state solution of 1D H

C Li - chem.pku.edu.cn
We provide the exact analytical ground state solution of one-dimensional H+ 2 molecule
with soft Coulomb potential using our recently developed technique for solving Schrödinger …

Theory and Simulations of Charge Transfer in Engineered Chemical Systems

JCV Mora - 2021 - search.proquest.com
Electron transfer is an essential process for life to exist and is the working principle of
electronics. Fundamental knowledge of electron transfer is crucial for understanding …

Map** of Charge Delocalization Domain in Fluctuating DNA

Z Li, K Han - 2020 - chemrxiv.org
In this manuscript, we presented a theoretical method which allows one to gain the snapshot
of the transient charge delocalization structure of the fluctuating DNA. It avoided the …