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제124회 대한화학회 학술발표회, 총회 및 기기전시회 안내 ProWaVE: Web-based Computational Platform for Protein Solvation Free Energy

등록일
2019년 8월 29일 12시 04분 03초
접수번호
1790
발표코드
PHYS.P-210 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 17일 (목요일) 11:00~12:30
발표형식
포스터
발표분야
Physical Chemistry
저자 및
공동저자
Minwoo Kim, Junwon Lee, Sihyun Ham*
Department of Chemistry, Sookmyung Women's University, Korea
Solvation free energy of a protein is a key thermodynamic quantity in modulating protein interactions, such as protein-ligand interactions, protein assembly, and protein aggregation. Computing protein solvation free energy is not trivial due to the complicated parameter settings and computational time. Protein surrounding Water Visualization and Energetics (ProWaVE) provides a web-based computational platform with simplified and automated steps for the protein data bank (PDB) file processing and computational resources for calculating solvation free energy using fluctuating thermodynamics technology. ProWaVE also supports the decomposition of the solvation free energy into its components, i.e. solvation enthalpy and solvation entropy as well as its residual solvation free energy decomposition with user-friendly interfaces. The development of the ProWaVE web platform is still ongoing. ProWaVE will continue to help researchers in bio science fields, especially those who wants to understand protein-water interactions.

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