Quantum chemical and well-tempered metadynamics study to design adenine analogs for orthogonal Preq₁ riboswitch

J Biomol Struct Dyn. 2020 Sep;38(15):4635-4643. doi: 10.1080/07391102.2019.1682675. Epub 2019 Oct 30.

Authors

Kalyanashis Jana^{1

2}, Padmaja D Wakchaure^{1

2}, Shibaji Ghosh^{1

2}, Tusar Bandyopadhyay³, Bishwajit Ganguly^{1

2}

Affiliations

¹ Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt and Marine Chemicals Research Institute, Bhavnagar, Gujarat, India.
² Academy of Scientific and Innovative Research, CSIR-CSMCRI, Bhavnagar, Gujarat, India.
³ Theoretical Chemistry Section, Chemistry Group MOD LAB, Bhabha Atomic Research Centre, Trombay, Mumbai, India.

PMID: 31630627
DOI: 10.1080/07391102.2019.1682675

Abstract

Communicated by Ramaswamy H. Sarma.

Publication types

Letter

MeSH terms

Adenine
Nucleic Acid Conformation
Pyrimidinones
Pyrroles
Riboswitch* / genetics

Substances

7-(aminomethyl)-7-deazaguanine
Pyrimidinones
Pyrroles
Riboswitch
Adenine