𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Computing free energies of protein conformations from explicit solvent simulations

✍ Scribed by Pavel I. Zhuravlev; Sangwook Wu; Davit A. Potoyan; Michael Rubinstein; Garegin A. Papoian

Book ID
116987197
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
887 KB
Volume
52
Category
Article
ISSN
1046-2023

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Trypsin-ligand binding free energies fro
Trypsin-ligand binding free energies from explicit and implicit solvent simulations with polarizable potential
✍ Dian Jiao; Jiajing Zhang; Robert E. Duke; Guohui Li; Michael J. Schnieders; Peng πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 206 KB πŸ‘ 1 views

## Abstract We have calculated the binding free energies of a series of benzamidine‐like inhibitors to trypsin with a polarizable force field using both explicit and implicit solvent approaches. Free energy perturbation has been performed for the ligands in bulk water and in protein complex with mo

Ab initio simulation of a 57-residue pro
Ab initio simulation of a 57-residue protein in explicit solvent reproduces the native conformation in the lowest free-energy cluster
✍ Jinzen Ikebe; Daron M. Standley; Haruki Nakamura; Junichi Higo πŸ“‚ Article πŸ“… 2010 πŸ› Cold Spring Harbor Laboratory Press 🌐 English βš– 602 KB

## Abstract An enhanced conformational sampling method, multicanonical molecular dynamics (McMD), was applied to the ab intio folding of the 57‐residue first repeat of human glutamyl‐ prolyl‐tRNA synthetase (EPRS‐R1) in explicit solvent. The simulation started from a fully extended structure of EPR