The role of proton transfer on mutations
R Srivastava - Frontiers in Chemistry, 2019 - frontiersin.org
Hydrogen bonds play a critical role in nucleobase studies as they encode genes, map
protein structures, provide stability to the base pairs, and are involved in spontaneous and …
protein structures, provide stability to the base pairs, and are involved in spontaneous and …
Application of optimization algorithms in clusters
R Srivastava - Frontiers in Chemistry, 2021 - frontiersin.org
The structural characterization of clusters or nanoparticles is essential to rationalize their
size and composition-dependent properties. As experiments alone could not provide …
size and composition-dependent properties. As experiments alone could not provide …
Intramolecular tautomerization of the quercetin molecule due to the proton transfer: QM computational study
OO Brovarets', DM Hovorun - PloS one, 2019 - journals.plos.org
Quercetin molecule (3, 3′, 4′, 5, 7-pentahydroxyflavone, C15H10O7) is an important
flavonoid compound of natural origin, consisting of two aromatic A and B rings linked …
flavonoid compound of natural origin, consisting of two aromatic A and B rings linked …
Mechanisms of the TA to CG transition studied by SMD simulations: Deamination vs tautomerisation
S Tolosa, JA Sansón, A Hidalgo - Journal of Molecular Liquids, 2020 - Elsevier
The TA to CG transition was obtained in gas and aqueous phases by applying steered
molecular dynamic (SMD) simulations. Two different pathways were considered to explain …
molecular dynamic (SMD) simulations. Two different pathways were considered to explain …