## Abstract Solvent effects play a crucial role in mediating the interactions between proteins and their ligands. Implicit solvent models offer some advantages for modeling these interactions, but they have not been parameterized on such complex problems, and therefore, it is not clear how reliable
β¦ LIBER β¦
Proton Binding to Proteins: p K a Calculations with Explicit and Implicit Solvent Models
β Scribed by Simonson, Thomas; Carlsson, Jens; Case, David A.
- Book ID
- 120515902
- Publisher
- American Chemical Society
- Year
- 2004
- Tongue
- English
- Weight
- 428 KB
- Volume
- 126
- Category
- Article
- ISSN
- 0002-7863
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Solvent models for proteinβligand bindin
β
Linda Yu Zhang; Emilio Gallicchio; Richard A. Friesner; Ronald M. Levy
π
Article
π
2001
π
John Wiley and Sons
π
English
β 247 KB
π 1 views
Comparative Study of the Folding Free En
β
Bursulaya, Badry D.; Brooks, Charles L.
π
Article
π
2000
π
American Chemical Society
π
English
β 101 KB
First Principles p K a Calculations on C
β
Sutton, Catherine C. R.; Franks, George V.; da Silva, Gabriel
π
Article
π
2012
π
American Chemical Society
π
English
β 758 KB
Discrimination between native and intent
β
Yury N. Vorobjev; Juan Carlos Almagro; Jan Hermans
π
Article
π
1998
π
John Wiley and Sons
π
English
β 179 KB
π 3 views
A new method for calculating the total conformational free energy of proteins in water solvent is presented. The method consists of a relatively brief simulation by molecular dynamics with explicit solvent (ES) molecules to produce a set of microstates of the macroscopic conformation. Conformational
p K a Calculations of Aliphatic Amines,
β
Bryantsev, Vyacheslav S.; Diallo, Mamadou S.; Goddard, William A.
π
Article
π
2007
π
American Chemical Society
π
English
β 322 KB
Influence of electrostatic factors and i
β
A. Jankowski; P. Stefanowicz
π
Article
π
1994
π
Elsevier Science
π
English
β 725 KB