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
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## 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
## 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