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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).
H-bond network optimization in protein-protein complexes: are all-atom force field scores enough?. Proteins 80, 818-24 (2012).
A protein-RNA docking benchmark (II): extended set from experimental and homology modeling data. Proteins 80, 1872-82 (2012).
Molecular basis of substrate-induced permeation by an amino acid antiporter. Proceedings of the National Academy of Sciences of the United States of America 108, 3935-40 (2011).
The native ensemble and folding of a protein molten-globule: functional consequence of downhill folding. Journal of the American Chemical Society 133, 12154-61 (2011).
A systematic study of the energetics involved in structural changes upon association and connectivity in protein interaction networks. Structure (London, England : 1993) 19, 881-9 (2011).
MoDEL (Molecular Dynamics Extended Library): a database of atomistic molecular dynamics trajectories. Structure (London, England : 1993) 18, 1399-409 (2010).
Electron transfer in the P450cam/PDX complex. The QM/MM e-pathway. The journal of physical chemistry. A 112, 12989-94 (2008).
Computational modeling of the catalytic reaction in triosephosphate isomerase. Journal of molecular biology 337, 227-39 (2004).
Peripheral heme substituents control the hydrogen-atom abstraction chemistry in cytochromes P450. Proceedings of the National Academy of Sciences of the United States of America 100, 6998-7002 (2003).