MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-Quadruplex

A generalization of the Moving-Domain Quantum Mechanics/Molecular Mechanics (MoD-QM/MM) hybrid method [Gascon, J. A.; Leung, S. S. F.; Batista, E. R.; Batista, V. S. J. Chem. Theory Comput. 2006, 2, 175– 186] is introduced to provide a self-consistent computational protocol for structural refinement...

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Bibliografske podrobnosti
izdano v:J Chem Theory Comput
Main Authors: Ho, Junming, Newcomer, Michael B., Ragain, Christina M., Gascon, Jose A., Batista, Enrique R., Loria, J. Patrick, Batista, Victor S.
Format: Artigo
Jezik:Inglês
Izdano: 2014
Teme:
Article
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC5304451/
https://ncbi.nlm.nih.gov/pubmed/26584390
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500571k
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