Sampling small-scale and large-scale conformational changes in proteins and molecular complexes (Q57835688)

Prediction of protein-protein interactions by docking methods.

21 January 2018

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The many roles of computation in drug discovery

21 January 2018

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Principal component analysis of the conformational freedom within the EF-hand superfamily

21 January 2018

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Unusual conformational changes in 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase as revealed by X-ray crystallography and NMR

21 January 2018

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Implications of protein flexibility for drug discovery

21 January 2018

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Complementarity of Structure Ensembles in Protein-Protein Binding

21 January 2018

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Various strategies of using residual dipolar couplings in NMR-driven protein docking: application to Lys48-linked di-ubiquitin and validation against 15N-relaxation data

21 January 2018

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Molecular docking of balanol to dynamics snapshots of protein kinase A.

21 January 2018

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The loop opening/closing motion of the enzyme triosephosphate isomerase

21 January 2018

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ICM-DISCO docking by global energy optimization with fully flexible side-chains

21 January 2018

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HADDOCK: a protein-protein docking approach based on biochemical or biophysical information

21 January 2018

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Protein flexibility in ligand docking and virtual screening to protein kinases.

21 January 2018

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Docking macromolecules with flexible segments.

21 January 2018

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Accounting for loop flexibility during protein-protein docking.

21 January 2018

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Ab initio construction of polypeptide fragments: efficient generation of accurate, representative ensembles.

21 January 2018

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Geometry-based flexible and symmetric protein docking.

21 January 2018

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Conformational change of proteins arising from normal mode calculations

21 January 2018

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Structural changes involved in protein binding correlate with intrinsic motions of proteins in the unbound state

21 January 2018

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Rapid protein-ligand docking using soft modes from molecular dynamics simulations to account for protein deformability: binding of FK506 to FKBP.

21 January 2018

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ARTIST: an activated method in internal coordinate space for sampling protein energy landscapes

21 January 2018

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Dynamics of lennard-jones clusters: A characterization of the activation-relaxation technique

21 January 2018

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Complex folding pathways in a simple beta-hairpin

21 January 2018

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Calcium-induced structural changes and domain autonomy in calmodulin

21 January 2018

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Evolutionary, mechanistic, and predictive analyses of the hydroxymethyldihydropterin pyrophosphokinase family of proteins

21 January 2018

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Solution structure of the Grb2 N-terminal SH3 domain complexed with a ten-residue peptide derived from SOS: direct refinement against NOEs, J-couplings and 1H and 13C chemical shifts

21 January 2018

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Crystal and molecular structure of the bovine α-chymotrypsin-eglin c complex at 2.0 Å resolution

21 January 2018

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A General Approach to the Optimization of the Conformation of Ring Molecules with an Application to Valinomycin

21 January 2018

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Folding of the GB1 hairpin peptide from discrete path sampling.

21 January 2018

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Accounting for global protein deformability during protein-protein and protein-ligand docking

21 January 2018

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Experimentally exploring the conformational space sampled by domain reorientation in calmodulin

21 January 2018

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Solution structure of Ca(2+)-calmodulin reveals flexible hand-like properties of its domains

21 January 2018

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PROCHECK: a program to check the stereochemical quality of protein structures

21 January 2018

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The solution structure of eglin c based on measurements of many NOEs and coupling constants and its comparison with X‐ray structures

21 January 2018

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Rigid-body docking with mutant constraints of influenza hemagglutinin with antibody HC19.

21 January 2018

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Protein-protein docking with a reduced protein model accounting for side-chain flexibility

21 January 2018

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Nonlinear elasticity, proteinquakes, and the energy landscapes of functional transitions in proteins

21 January 2018

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