Including ligand-induced protein flexibility into protein tunnel prediction.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 24, p. 1748, doi. 10.1002/jcc.23680
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2014 AND VI 35 AND IP 24
Results: 9
1
2
DFT assessment of the spectroscopic constants and absorption spectra of neutral and charged diatomic species of group 11 and 14 elements.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 24, p. 1762, doi. 10.1002/jcc.23684
- By:
- Publication type:
- Article
3
PCASSO: A fast and efficient Cα-based method for accurately assigning protein secondary structure elements.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 24, p. 1757, doi. 10.1002/jcc.23683
- By:
- Publication type:
- Article
4
CAST: A new program package for the accurate characterization of large and flexible molecular systems.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 24, p. 1801, doi. 10.1002/jcc.23687
- By:
- Publication type:
- Article
5
Cover Image, Volume 35, Issue 24.
- Published in:
- 2014
- Publication type:
- Other
6
Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 24, p. 1789, doi. 10.1002/jcc.23686
- By:
- Publication type:
- Article
7
Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM: On-the-fly partial charge transfer between QM and MM subsystems.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 24, p. 1778, doi. 10.1002/jcc.23685
- By:
- Publication type:
- Article
8
Red and blue shifted hydridic bonds.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 24, p. 1739, doi. 10.1002/jcc.23678
- By:
- Publication type:
- Article
9
Cover Image, Volume 35, Issue 24.
- Published in:
- 2014
- Publication type:
- Other