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Journal of Computational Chemistry|April 20, 2011
Minimum MD simulation length required to achieve reliable results in free energy perturbation calculations: case study of relative binding free energies of fructose-1,6-bisphosphatase inhibitorsR S Rathore, P Aparoy, P Reddanna, et al.Journal of Computational Chemistry|June 4, 2011
A novel graphical representation of protein sequences and its applicationBo Liao, Benyou Liao, Xinguo Lu, et al.Journal of Computational Chemistry|June 4, 2011
Single electron densities: a new tool to analyze molecular wavefunctionsArne Lüchow, René PetzJournal of Computational Chemistry|May 28, 2011
Three-residue loop closure in proteins: a new kinematic method reveals a locus of connected loop conformationsAli Nekouzadeh, Yoram RudyJournal of Computational Chemistry|June 15, 2011
Stepwise disproportionation in polyelectrolyte complexesR S Dias, P Linse, A A C C PaisJournal of Computational Chemistry|June 15, 2011
A computational study of unique properties of pillar[n]quinones: self-assembly to tubular structures and potential applications as electron acceptors and anion recognizersKa-Un Lao, Chin-Hui YuJournal of Computational Chemistry|April 7, 2011
Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4M De la Pierre, R Orlando, L Maschio, et al.Journal of Computational Chemistry|April 7, 2011
Exchange coupling constants using Density Functional Theory: long-range corrected functionalsEliseo RuizJournal of Computational Chemistry|April 19, 2011
Calculation of free energy landscapes: a histogram reweighted metadynamics approachJens Smiatek, Andreas HeuerJournal of Computational Chemistry|April 5, 2011
Efficiency of random search procedures along the silicon cluster series: Si(n) (n=5-10, 15, and 20)Fabrice Avaltroni, Clemence CorminboeufPageof 598