Developing coarse-grained force fields for polystyrene with different chain lengths from atomistic simulation

Developing coarse-grained force fields f

Developing coarse-grained force fields for cis-poly(1,4-butadiene) from the atomistic simulation

✍ Xuejin Li; Xiaojing Ma; Lei Huang; Haojun Liang 📂 Article 📅 2005 🏛 Elsevier Science 🌐 English ⚖ 192 KB

Determination of side-chain-rotamer and

Determination of side-chain-rotamer and side-chain and backbone virtual-bond-stretching potentials of mean force from AM1 energy surfaces of terminally-blocked amino-acid residues, for coarse-grained simulations of protein structure and folding. II. Results, comparison with statistical potentials, and implementation in the UNRES force field

✍ 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