𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins

✍ Scribed by Shirts, Michael R.; Pitera, Jed W.; Swope, William C.; Pande, Vijay S.


Book ID
111675455
Publisher
American Institute of Physics
Year
2003
Tongue
English
Weight
781 KB
Volume
119
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Calculation of the water–cyclohexane tra
✍ Justin L. MacCallum; D. Peter Tieleman 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 98 KB 👁 1 views

## Abstract We calculated the free energy of solvation of the neutral analogs of 18 amino acid side‐chains (not including glycine and proline) using the OPLS all‐atom force field in TIP4P water, SPC water, and cyclohexane by molecular dynamics simulation and thermodynamic integration. The average u

Determination of side-chain-rotamer and
✍ Urszula Kozłowska; Gia G. Maisuradze; Adam Liwo; Harold A. Scheraga 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 674 KB

## Abstract Using the harmonic‐approximation approach of the accompanying article and AM1 energy surfaces of terminally blocked amino‐acid residues, we determined physics‐based side‐chain rotamer potentials and the side‐chain virtual‐bond‐deformation potentials of 19 natural amino‐acid residues wit