2012 Fiscal Year Final Research Report
Development of O(N) DFT Methodology in Lead Optimization
| Project/Area Number |
22790122
|
|---|
| Research Category |
Grant-in-Aid for Young Scientists (B)
|
| Allocation Type | Single-year Grants |
|---|
| Research Field |
Drug development chemistry
|
|---|
| Research Institution | The Institute of Physical and Chemical Research |
|---|
Principal Investigator |
OTSUKA Takao 独立行政法人理化学研究所, 計算分子設計研究グループ, 研究員 (30465968)
|
|---|
| Project Period (FY) |
2010 – 2012
|
| Keywords | インシリコ創薬 / オーダーN法 / 第一原理計算 / 密度汎関数法 / 分子間相互作用 / 結合親和性 |
|---|
| Research Abstract |
In the field of drug discovery, we have employed large-scale first-principles calculations on protein-ligand systems, using our large-scale DFT code. With the detailed studies for the calculation conditions, we have succeeded in calculating the protein-ligand binding energies. We have also performed the fully structural relaxation of protein-ligand complexes using our large-scale DFT code. We have found that the structure of the side chains of the amino acids surrounding the ligand is largely changed. From these results, it seems that the structure of the entire protein, not just the area around the ligand, should be modelled when performing a study on SBDD.
|
