CHARMM force field parameters for simulation of reactive intermediates in native and thio-substituted ribozymes.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 495, doi. 10.1002/jcc.20474
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 2
Results: 17
1
2
Direct evaluation via forced oscillation method of the electronic state density of sizable clusters.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 584, doi. 10.1002/jcc.20501
- By:
- Publication type:
- Article
3
Ab initio quantum mechanics-based free energy perturbation method for calculating relative solvation free energies.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 491, doi. 10.1002/jcc.20510
- By:
- Publication type:
- Article
4
On the quality of the hardness kernel and the Fukui function to evaluate the global hardness.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 574, doi. 10.1002/jcc.20535
- By:
- Publication type:
- Article
5
A theoretical investigation of the excited states of OCLO radical, cation, and anion using the CASSCF/CASPT2 method.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 467, doi. 10.1002/jcc.20538
- By:
- Publication type:
- Article
6
SODOCK: Swarm optimization for highly flexible protein–ligand docking.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 612, doi. 10.1002/jcc.20542
- By:
- Publication type:
- Article
7
A theoretical study of fullerene–ferrocene hybrids.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 594, doi. 10.1002/jcc.20539
- By:
- Publication type:
- Article
8
Comparison of basis set effects and the performance of ab initio and DFT methods for probing equilibrium fluctuations.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 478, doi. 10.1002/jcc.20559
- By:
- Publication type:
- Article
9
Support Vector Machine Based Training of Multilayer Feedforward Neural Networks as Optimized by Particle Swarm Algorithm: Application in QSAR Studies of Bioactivity of Organic Compounds.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 519, doi. 10.1002/jcc.20561
- By:
- Publication type:
- Article
10
Convergence of third order correlation energy in atoms and molecules.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 547, doi. 10.1002/jcc.20562
- By:
- Publication type:
- Article
11
A simple algorithm to accelerate the computation of non-bonded interactions in cell-based molecular dynamics simulations.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 570, doi. 10.1002/jcc.20563
- By:
- Publication type:
- Article
12
Gradient tabu search.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 601, doi. 10.1002/jcc.20564
- By:
- Publication type:
- Article
13
Blue-shifting hydrogen bond in the benzene–benzene and benzene–naphthalene complexes.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 540, doi. 10.1002/jcc.20568
- By:
- Publication type:
- Article
14
Elucidating the mechanism for the reduction of nitrite by copper nitrite reductase—A contribution from quantum chemical studies.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 528, doi. 10.1002/jcc.20567
- By:
- Publication type:
- Article
15
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 555, doi. 10.1002/jcc.20570
- By:
- Publication type:
- Article
16
Similarity of RNA secondary structures.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 508, doi. 10.1002/jcc.20571
- By:
- Publication type:
- Article
17
Free energy profiles for monomer capture in Grubbs- and SHOP-type olefin polymerization catalysts: A constraint ab initio molecular dynamics study.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 513, doi. 10.1002/jcc.20572
- By:
- Publication type:
- Article