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Updated: Jan 17, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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細菌リパーゼの分子モデリング、ドッキング、およびMDシミュレーション：トリグリセリドに対する結合相互作用の調査

Titin Haryati1, Norman Yoshi Haryono2, Bernardinus Parlindungan Atmaka3

  • 1Research Center for Applied Microbiology, National Research and Innovation Agency, Jalan Raya Bogor KM 46, Cibinong, Bogor, West Java 16911, Indonesia.

Computational biology and chemistry
|January 14, 2026
PubMed
まとめ

本研究では、バイオディーゼル生産のための細菌リパーゼをスクリーニングしました。ブルクホルデリア・セパシアリパーゼとセラチア・マルセッセンスリパーゼは、トリグリセリドとの最も安定した相互作用を示し、触媒作用の向上の可能性を示唆しました。

キーワード:
細菌リパーゼドッキングホモロジーモデリング分子シミュレーショントリグリセリド

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Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
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