Resolving binding pathways and solvation thermodynamics of plant hormone receptors.

Zhao, Chuankai; Kleiman, Diego E; Shukla, Diwakar

Zhao, Chuankai; Kleiman, Diego E; Shukla, Diwakar.

Affiliation

Zhao C; Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois, USA.
Kleiman DE; Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, Illinois, USA.
Shukla D; Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois, USA; Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, Illinois, USA; Department of Plant Biology, University of Illinois at Urbana-Champaign, Urbana, Illinois, USA; Department of Bioengineering, University of Illinois at Urbana-Champaign, Urbana, Illinois, USA. Electronic address: diwakar@illinois.edu.

J Biol Chem ; 299(12): 105456, 2023 Dec.

Article in En | MEDLINE | ID: mdl-37949229

Subject(s)

Plant Growth Regulators; Plants; Water; Agrochemicals/chemistry; Agrochemicals/metabolism; Plant Growth Regulators/chemistry; Plant Growth Regulators/classification; Plant Growth Regulators/metabolism; Plants/metabolism; Thermodynamics; Water/chemistry; Water/metabolism; Solvents/chemistry; Solvents/metabolism; Binding Sites; Ligands; Drug Design; Plant Development; Protein Binding

Key words

Markov state model; hydration site analysis; inhomogenous solvation theory; molecular dynamics; plant hormones

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