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Molecular simulation methods in drug discovery: a prospective outlook.

, and . Journal of Computer-Aided Molecular Design, 26 (1): 81-86 (2012)

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Suitability of density functional methods for calculation of electrostatic properties., , and . Journal of Computational Chemistry, 18 (8): 980-991 (1997)Hydration Free Energy in Macromolecules., , , , , and . Spanish Bioinformatics Conference, page 206-207. Technical University of Catalonia, Barcelona, (2004)Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies., , and . Journal of Computer-Aided Molecular Design, 24 (4): 281-291 (2010)Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM-MST solvation models in 3D-QSAR., , , , , and . Journal of Computational Chemistry, 37 (13): 1147-1162 (2016)TuberQ: a Mycobacterium tuberculosis protein druggability database., , , , , , and . Database, (2014)Fractional description of free energies of solvation., , and . Journal of Computer-Aided Molecular Design, 13 (2): 139-152 (1999)Continuum and discrete calculation of fractional contributions to solvation free energy., , , and . Journal of Computational Chemistry, 24 (13): 1610-1623 (2003)Suitability of the PM3-derived molecular electrostatic potentials., , and . Journal of Computational Chemistry, 14 (7): 799-808 (1993)Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian., , , and . Journal of Computational Chemistry, 29 (4): 578-587 (2007)Development of Optimized MST/SCRF Methods for Semiempirical Calculations: The MNDO and PM3 Hamilitonians., , and . Journal of Computational Chemistry, 16 (5): 563-575 (1995)