Research Interests
Research Interests
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Our research aims to solve complex biological problems related to protein structure and function, molecular interactions, and gene/protein evolution with computational methods.
Being an interface between chemistry, biology, and information science, we are developing computational algorithms and software tools to get insights and understand the biological processes. Also, we are exploring the modulation mechanism by drugs as well as the discovery and optimization of new active molecules to be utilized in drug discovery.
Protein Structure, Dynamics & Evolution
Protein Structure, Dynamics & Evolution
Homology, dynamics, co-evolution of membrane proteins: study of the activation mechanism & drug selectivity through dynamics and evolutionary perspectives
Elucidation of protein motion and allostery
Prediction of protein-protein interactions and biomolecular complexes
Development of protein-peptide (motif) interaction predictors
Computer-Aided Drug Discovery Research
Computer-Aided Drug Discovery Research
Chem/Bioinformatics-based approaches to guide small-molecule design
Analysis of structure-activity relationships
Interpretation and visualization of the SAR data
Identifying biologically important hot spot residues using computational techniques and their utilization in drug design
Key approaches
Key approaches
Structural Bioinformatics
Structural Bioinformatics
Protein sequence analysis
Comparative protein structure modeling
Molecular dynamics simulation of conformational change or domain motion of proteins upon ligand binding
Data mining of protein 3D structural space & domain analysis
Machine learning and data mining for large scale, multidimensional chemical, proteomics, and genomics data sets
Cheminformatics
Cheminformatics
Structure-based drug design: molecular docking, binding energy prediction, homology modeling, structure-based pharmacophore modeling, molecular dynamics simulation
Ligand-based drug design: 3D-QSAR, molecular similarity, pharmacophore modeling
In silico virtual library construction and management
Virtual screening of active ligands against protein targets of interest
Grants
Grants
Mar 2022- 과학기술정보통신부 | 이공분야 기초연구사업 | 우수신진연구
Multipass 막단백질의 3차원 구조 및 evolution, 화합물의 public domain DB를 활용한 homologous binding site 분석과 이를 응용한 화합물 디자인 연구 [연구책임자]
(Homologous binding site analysis of multipass transmembrane proteins and their ligand discovery research based on their structures, evolution, and chemical databases)
Jun 2021- 과학기술정보통신부 | 바이오·의료기술개발사업사업 | 신변종감염병대응플랫폼 핵심기술개발사업
신‧변종 바이러스 Viroporin 표적 치료제 개발 플랫폼 구축 및 후보물질 도출
3세부: 단백질 구조 및 In silico 기반 viroporin 표적 저해제 발굴 [공동연구원]
(Protein structure and In silico based viroporin-specific inhibitor discovery)
Apr 2021- 환경부 한국환경산업기술원 | 환경성질환 예방관리 핵심기술개발사업
분자독성 네트워크 기반 환경성질환 예측모델 개발 [공동연구원]
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