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Charge Profile Analysis Reveals That Activation of Pro-apoptotic Regulators Bax and Bak Relies on Charge Transfer Mediated Allosteric Regulation.

, , , , and . PLoS Comput. Biol., (2012)

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A Molecular Modeling Study of the Catalytic Mechanism of Haloalkane Dehalogenase: 1. Quantum Chemical Study of the First Reaction Step., , , and . J. Chem. Inf. Comput. Sci., 37 (3): 562-568 (1997)A Molecular Modeling Study of the Catalytic Mechanism of Haloalkane Dehalogenase. 2. Quantum Chemical Study of Complete Reaction Mechanism., , , and . J. Chem. Inf. Comput. Sci., 38 (4): 736-741 (1998)Anatomy of enzyme channels., , , , , , , and . BMC Bioinform., (2014)Rapid Calculation of Accurate Atomic Charges for Proteins via the Electronegativity Equalization Method., , , and . J. Chem. Inf. Model., 53 (10): 2548-2558 (2013)How the methodology of 3D structure preparation influences the quality of QSPR models?, , , , , , , and . J. Cheminformatics, 4 (S-1): 61 (2012)SiteBinder - an improved approach for comparing multiple protein structural motifs. Case studies on biologically important motifs., , , , , , and . J. Cheminformatics, 4 (S-1): 59 (2012)CAVER: a new tool to explore routes from protein clefts, pockets and cavities., , , , , and . BMC Bioinform., (2006)Consistency of sugar structures and their annotation in the PDB., , , , and . J. Cheminformatics, 6 (S-1): 41 (2014)Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models., , , and . J. Comput. Chem., 33 (29): 2340-2350 (2012)NEEMP: software for validation, accurate calculation and fast parameterization of EEM charges., , , , , , , , and . J. Cheminformatics, 8 (1): 57:1-57:14 (2016)