Multiple ligand simultaneous docking: Orchestrated dancing of ligands in binding sites of protein.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 10, p. 2014, doi. 10.1002/jcc.21486
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 10
Results: 14
1
2
A self-adaptive genetic algorithm-artificial neural network algorithm with leave-one-out cross validation for descriptor selection in QSAR study.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 10, p. 1956, doi. 10.1002/jcc.21471
- By:
- Publication type:
- Article
3
Density functional investigation and bonding analysis of pentacoordinated iron complexes with mixed cyano and carbonyl ligands.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 10, p. 1969, doi. 10.1002/jcc.21481
- By:
- Publication type:
- Article
4
DFT study of the full catalytic cycle for the propene hydroformylation catalyzed by a heterobimetallic HPt(SnCl<sub>3</sub>)(PH<sub>3</sub>)<sub>2</sub> model catalyst.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 10, p. 1986, doi. 10.1002/jcc.21483
- By:
- Publication type:
- Article
5
Carbondioxide rare-gas systems: Sensitivity of basis sets and double-hybrid density functionals.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 10, p. 2001, doi. 10.1002/jcc.21484
- By:
- Publication type:
- Article
6
Combination of the Metropolis Monte Carlo and Lattice Statics method for geometry optimization of H-(Al)-ZSM-5.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 10, p. 1979, doi. 10.1002/jcc.21482
- By:
- Publication type:
- Article
7
A massively multicore parallelization of the Kohn-Sham energy gradients.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 10, p. 2008, doi. 10.1002/jcc.21485
- By:
- Publication type:
- Article
8
Reaction mechanism of methanol decomposition on Pt-based model catalysts: A theoretical study.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 10, p. 2023, doi. 10.1002/jcc.21487
- By:
- Publication type:
- Article
9
Do anionic titanium dioxide nano-clusters reach bulk band gap? A density functional theory study.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 10, p. 2038, doi. 10.1002/jcc.21488
- By:
- Publication type:
- Article
10
Investigation of excited-state properties of fluorene–thiophene oligomers by the SAC-CI theoretical approach.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 10, p. 1945, doi. 10.1002/jcc.21490
- By:
- Publication type:
- Article
11
Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 10, p. 2046, doi. 10.1002/jcc.21491
- By:
- Publication type:
- Article
12
Time-dependent density functional theory study on the hydrogen bonding-induced twisted intramolecular charge-transfer excited states of 2-(4′-N,N-dimethylaminophenyl)imidazo[4,5-b]pyridine.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 10, p. 2056, doi. 10.1002/jcc.21492
- By:
- Publication type:
- Article
13
Establishing effective simulation protocols for β- and α/β-peptides. III. Molecular mechanical model for acyclic β-amino acids.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 10, p. 2063, doi. 10.1002/jcc.21493
- By:
- Publication type:
- Article
14
The choice of internal coordinates in complex chemical systems.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 10, p. 2078, doi. 10.1002/jcc.21494
- By:
- Publication type:
- Article