The relative free energy difference (AAGhyd) for the reversible addition of water to two unsaturated molecules is accurately computed using a combination of ab initio quantum mechanical calculations and free energy perturbation methods. Initial attempts to calculate the absolute hydration free energ
Helix propensity of Ala and Val: A free energy perturbation study
β Scribed by Yuto Komeiji; Nobuo Honda; Ichiro Yamato
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 656 KB
- Volume
- 47
- Category
- Article
- ISSN
- 0301-4622
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The synthetic peptide Gly-L-Ala-L-Val ( CloH19N,0, \* 3H20; GAV) crystallizes in the monoclinic space group P21, with a = 8.052( 2), b = 6.032(2), c = 15.779(7) A, ( 3 = 98.520( l)', V = 757.8 A3, D, = 1.312 g ~m -~, and 2 = 2. The peptide Gly-L-Ala-L-Leu ( C,,HplN30, \* 3H20; GAL) crystallizes in t
Transmissible spongiform encephalopathies (TSE) or "prion diseases" have been related to the "protein-only hypothesis", which suggests that the "scrapie form (PrP Sc )" of the prion protein (PrP) is the TSE infectious agent. The nmr structure of the ubiquitous benign cellular form of PrP (PrP C ) co
A challenge in free energy calculation for complex molecular systems by computer simulation is to obtain a reliable estimate within feasible computational time. In this study, we suggest an answer to this challenge by exploring a simple method, overlap sampling (OS), for producing reliable free-ener
Free energy perturbation calculations were performed to determine the free energy of binding associated with the presence of perhaps an unusual hydroxyl group in the transition state analog of nebularine, an inhibitor of the enzyme adenosine deaminase. The presence of a single hydroxyl group in this