Molecular dynamics and ab initio FMO calculations on the effect of water molecules on the interactions between androgen receptor and its ligand and cofactor

Shimamura, Kanako; Ishimura, Hiromi; Kobayashi, Ittetsu; Kadoya, Ryushi; Kurita, Noriyuki; Kawai, Kentaro; Takimoto‐Kamimura, Midori

doi:10.1109/icaicta.2016.7803095

2016 International Conference on Advanced Informatics: Concepts, Theory and Application (ICAICTA) 2016

DOI: 10.1109/icaicta.2016.7803095

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Molecular dynamics and ab initio FMO calculations on the effect of water molecules on the interactions between androgen receptor and its ligand and cofactor

Kanako Shimamura

Hiromi Ishimura

Ittetsu Kobayashi

et al.

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2019

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Application of Fragment Molecular Orbital Method to investigate dopamine receptors

Preikša

Śliwa

2019

Sci. Tech., Innov

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GPCRs are a vast family of seven-domain transmembrane proteins. This family includes dopamine receptors (D1, D2, D3, D4, and D5), which mediate the variety of dopamine-controlled physiological functions in the brain and periphery. Ligands of dopamine receptors are used for managing several neuropsychiatric disorders, including bipolar disorder, schizophrenia, anxiety, and Parkinson’s disease. Recent studies have revealed that dopamine receptors could be part of multiple signaling cascades, rather than of a single signaling pathway. For these targets, a variety of experimental and computational drug design techniques are utilized. In this work, dopamine receptors D2, D3, and D4 were investigated using molecular dynamic method as well as computational ab initio Fragment Molecular Orbital method (FMO), which can reveal atomistic details about ligand binding. The results provided useful insights into the significances of amino acid residues in ligand binding sites. Moreover, similarities and differences between active-sites of three studied types of receptors were examined.

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Application of Fragment Molecular Orbital Method to investigate dopamine receptors

Preikša

Śliwa

2019

Sci. Tech., Innov

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Molecular dynamics and ab initio FMO calculations on the effect of water molecules on the interactions between androgen receptor and its ligand and cofactor

Cited by 1 publication

References 21 publications

Application of Fragment Molecular Orbital Method to investigate dopamine receptors

Application of Fragment Molecular Orbital Method to investigate dopamine receptors

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