|
|
| Type |
Poster Presentation |
| Area |
Physical Chemistry |
| Room No. |
Event Hall |
| Time |
4월 20일 (금요일) 11:00~12:30 |
| Code |
PHYS.P-122 |
| Subject |
Protein surrounding Water Visualization and Energetics (ProWaVE),
an easy web-based solvation free energy calculation server
|
| Authors |
Junwon Lee, Sihyun Ham*
Department of Chemistry, Sookmyung Women's University, Korea
|
| Abstract |
The solvation free energy of protein is an important thermodynamic parameter used in understanding protein aggregation, protein-ligand binding affinity, and protein-protein interactions. Nevertheless, calculating the solvation free energy from a protein structure is not a simple task because of the non-trivial preparation process for protein conformations and cumbersome calculation tools. Protein surrounding Water Visualization and Energetics (ProWaVE) is a web-based platform which simplifies multiple preparation steps to compute solvation free energies of proteins robustly without human error. Here, we upgraded our previous ProWaVE server to support more user-friendly features. ProWaVE accepts protein structure files listed in PDB data bank or uploaded by a user and automatically processes the protein structure to obtain the suitable conformation for the calculation. ProWaVE uses fluctuating thermodynamics technology to calculate solvation free energy, and supports four calculation modes: 1) solvation free energy, 2) solvation free energy with solvation energy and solvation entropy, 3) solvation free energy and its decomposed values by protein residues, 4) solvation free energy with solvation energy and solvation entropy and their decomposed values by protein residues. With this platform, we hope that users both from theoretical and experimental fields can find an easy way to calculate the solvation free energy of protein. |
| E-mail |
esanzy87@gmail.com |
|
121st General Meeting of the KCS