Quantum chemical and well-tempered metadynamics study to design adenine analogs for orthogonal Preq 1 riboswitch.

Autor: Jana K; Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt and Marine Chemicals Research Institute, Bhavnagar, Gujarat, India.; Academy of Scientific and Innovative Research, CSIR-CSMCRI, Bhavnagar, Gujarat, India., Wakchaure PD; Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt and Marine Chemicals Research Institute, Bhavnagar, Gujarat, India.; Academy of Scientific and Innovative Research, CSIR-CSMCRI, Bhavnagar, Gujarat, India., Ghosh S; Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt and Marine Chemicals Research Institute, Bhavnagar, Gujarat, India.; Academy of Scientific and Innovative Research, CSIR-CSMCRI, Bhavnagar, Gujarat, India., Bandyopadhyay T; Theoretical Chemistry Section, Chemistry Group MOD LAB, Bhabha Atomic Research Centre, Trombay, Mumbai, India., Ganguly B; Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt and Marine Chemicals Research Institute, Bhavnagar, Gujarat, India.; Academy of Scientific and Innovative Research, CSIR-CSMCRI, Bhavnagar, Gujarat, India.
Jazyk: angličtina
Zdroj: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2020 Sep; Vol. 38 (15), pp. 4635-4643. Date of Electronic Publication: 2019 Oct 30.
DOI: 10.1080/07391102.2019.1682675
Abstrakt: Communicated by Ramaswamy H. Sarma.
Databáze: MEDLINE