Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 6
Results: 24
A new force field for simulating phosphatidylcholine bilayers.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1117, doi. 10.1002/jcc.21396
- By:
- Publication type:
- Article
Theoretical and kinetic study of the H + C<sub>2</sub>H<sub>5</sub>CN reaction.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1126, doi. 10.1002/jcc.21397
- By:
- Publication type:
- Article
RNA secondary structure prediction using a self-consistent mean field approach.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1135, doi. 10.1002/jcc.21398
- By:
- Publication type:
- Article
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. I. The method
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1143, doi. 10.1002/jcc.21399
- By:
- Publication type:
- Article
MVPACK: A package to calculate energy levels and magnetic properties of high nuclearity mixed valence clusters.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1321, doi. 10.1002/jcc.21400
- By:
- Publication type:
- Article
Multicanonical ab inito QM/MM molecular dynamics simulation of a peptide in an aqueous environment.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1168, doi. 10.1002/jcc.21401
- By:
- Publication type:
- Article
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
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1154, doi. 10.1002/jcc.21402
- By:
- Publication type:
- Article
Model studies of the optical rotation, and theoretical determination of its sign for β-pinene and trans-pinane.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1176, doi. 10.1002/jcc.21403
- By:
- Publication type:
- Article
Intramolecular electronic communication in a dimethylaminoazobenzene–fullerene C<sub>60</sub> dyad: An experimental and TD-DFT study.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1182, doi. 10.1002/jcc.21404
- By:
- Publication type:
- Article
Temperature dependence of structure and dynamics of the hydrated Ca<sup>2+</sup> ion according to ab initio quantum mechanical charge field and classical molecular dynamics.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1195, doi. 10.1002/jcc.21405
- By:
- Publication type:
- Article
An information-theoretic approach to the prediction of protein structural class.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1201, doi. 10.1002/jcc.21406
- By:
- Publication type:
- Article
Restricted dead-end elimination: Protein redesign with a bounded number of residue mutations.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1207, doi. 10.1002/jcc.21407
- By:
- Publication type:
- Article
Quantum mechanical studies on model α-pleated sheets.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1216, doi. 10.1002/jcc.21408
- By:
- Publication type:
- Article
Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1224, doi. 10.1002/jcc.21409
- By:
- Publication type:
- Article
Barrier heights for H-atom abstraction by H&Odot;<sub>2</sub> from n-butanol—A simple yet exacting test for model chemistries?
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1236, doi. 10.1002/jcc.21410
- By:
- Publication type:
- Article
In silico prediction and screening of γ-secretase inhibitors by molecular descriptors and machine learning methods.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1249, doi. 10.1002/jcc.21411
- By:
- Publication type:
- Article
Electronic structure and reactivity of guanylthiourea: A quantum chemical study.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1259, doi. 10.1002/jcc.21412
- By:
- Publication type:
- Article
Efficient nonbonded interactions for molecular dynamics on a graphics processing unit.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1268, doi. 10.1002/jcc.21413
- By:
- Publication type:
- Article
Computational design of protein–ligand binding: Modifying the specificity of asparaginyl-tRNA synthetase.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1273, doi. 10.1002/jcc.21414
- By:
- Publication type:
- Article
Reconstruction of atomistic details from coarse-grained structures.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1333, doi. 10.1002/jcc.21415
- By:
- Publication type:
- Article
An optimum strategy for solution chemistry using semiempirical molecular orbital method: Importance of description of charge distribution.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1287, doi. 10.1002/jcc.21416
- By:
- Publication type:
- Article
How dependent are molecular and atomic properties on the electronic structure method? Comparison of Hartree-Fock, DFT, and MP2 on a biologically relevant set of molecules.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1297, doi. 10.1002/jcc.21417
- By:
- Publication type:
- Article
Relaxed energetic maps of κ-carrabiose: A DFT study.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1312, doi. 10.1002/jcc.21497
- By:
- Publication type:
- Article
Journal of Computational Chemistry, Volume 31, Number 2, January 30, 2010.
- Published in:
- 2010
- Publication type:
- Correction Notice