Exploration of conformational transition pathways from coarse-grained simulations. Bioinformatics (Oxford, England) 29, 1980-6 (2013).
Allosteric conversation in the androgen receptor ligand-binding domain surfaces. Molecular endocrinology (Baltimore, Md.) 26, 1078-90 (2012).
Established and emerging trends in computational drug discovery in the structural genomics era. Chemistry & biology 19, 29-41 (2012).
LRR conservation mapping to predict functional sites within protein leucine-rich repeat domains. PloS one 6, e21614 (2011).
Modulating O2 reactivity in a fungal flavoenzyme: involvement of aryl-alcohol oxidase Phe-501 contiguous to catalytic histidine. The Journal of biological chemistry 286, 41105-14 (2011).
Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility. Journal of computational chemistry 31, 1224-35 (2010).
Ligand migration in the truncated hemoglobin-II from Mycobacterium tuberculosis: the role of G8 tryptophan. The Journal of biological chemistry 284, 3106-16 (2009).
Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N. Journal of the American Chemical Society 130, 1688-93 (2008).
Importance of accurate charges in molecular docking: quantum mechanical/molecular mechanical (QM/MM) approach. Journal of computational chemistry 26, 915-31 (2005).