Three new strategies for sampling the conformation space accessible to a series of structurally diverse, flexible molecules are defined and compared to samples obtained using a fixed-grid torsion angle sampling strategy. A set of 28 potent inhibitors of angiotensin converting enzyme selected by Maye
✦ LIBER ✦
Computational techniques for efficient conformational sampling of proteins
✍ Scribed by Adam Liwo; Cezary Czaplewski; Stanisław Ołdziej; Harold A Scheraga
- Book ID
- 113883189
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 183 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0959-440X
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Sampling conformational hyperspace: Tech
✍
R. A. Dammkoehler; S. F. Karasek; E. F. B. Shands; G. R. Marshall
📂
Article
📅
1995
🏛
Springer Netherlands
🌐
English
⚖ 995 KB
Multiple Replica Repulsion Technique for
✍
Malevanets, Anatoly; Wodak, Shoshana J.
📂
Article
📅
2011
🏛
Biophysical Society
🌐
English
⚖ 884 KB
Leap-dynamics: efficient sampling of con
✍
Jens Kleinjung; Peter Bayley; Franca Fraternali
📂
Article
📅
2000
🏛
Elsevier Science
🌐
English
⚖ 607 KB
Application of torsion angle molecular d
✍
Jianhan Chen; Wonpil Im; Charles L. Brooks III
📂
Article
📅
2005
🏛
John Wiley and Sons
🌐
English
⚖ 542 KB
## Abstract We investigate the application of torsion angle molecular dynamics (TAMD) to augment conformational sampling of peptides and proteins. Interesting conformational changes in proteins mainly involve torsional degrees of freedom. Carrying out molecular dynamics in torsion space does not on
Configurational-bias sampling technique
✍
Tushar Jain; David S. Cerutti; J. Andrew McCammon
📂
Article
📅
2006
🏛
Cold Spring Harbor Laboratory Press
🌐
English
⚖ 165 KB
Efficient sampling techniques for uncert
✍
Wang, Renyou ;Diwekar, Urmila ;Grégoire Padró, Catherine E.
📂
Article
📅
2004
🏛
American Institute of Chemical Engineers
🌐
English
⚖ 976 KB