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Journal of Computational Chemistry|February 24, 2004
Simple algorithm for isothermal-isobaric molecular dynamicsHarry A SternJournal of Computational Chemistry|March 18, 2004
Hybrid boundary element and finite difference method for solving the nonlinear Poisson-Boltzmann equationAlexander H Boschitsch, Marcia O FenleyJournal of Computational Chemistry|March 18, 2004
Conformational fluctuations and electronic properties in myoglobinMassimiliano Aschi, Costantino Zazza, Riccardo Spezia, et al.Journal of Computational Chemistry|March 18, 2004
Ensemble variance in free energy calculations by thermodynamic integration: theory, optimal "Alchemical" path, and practical solutionsArnaud BlondelJournal of Computational Chemistry|March 11, 2004
Development and evaluation of a generic evolutionary method for protein-ligand dockingJinn-Moon YangJournal of Computational Chemistry|March 11, 2004
Ligand-protein docking using a quantum stochastic tunneling optimization methodRicardo L Mancera, Per Källblad, Nikolay P TodorovJournal of Computational Chemistry|December 23, 2004
Development of a multipoint model for sulfur in proteins: a new parametrization scheme to reproduce high-level ab initio interaction energiesF Wennmohs, M SchindlerJournal of Computational Chemistry|December 29, 2004
Ab initio crystal structure prediction-I. Rigid moleculesPanagiotis G Karamertzanis, Constantinos C PantelidesJournal of Computational Chemistry|November 5, 2004
QMQSAR: utilization of a semiempirical probe potential in a field-based QSAR methodSteve Dixon, Kenneth M Merz, Giorgio Lauri, et al.Journal of Computational Chemistry|October 8, 2004
Enthalpies of formation of monoderivatives of hydrocarbons: Interaction of polar groups with an alkyl groupOtto Exner, Stanislav BöhmPageof 598