Analysis and optimization of interactions between peptides mimicking the GD2 ganglioside and the monoclonal antibody 14G2aInternational Journal of Molecular Medicine 28, 47–57, 2011.
CABS-NMR–De novo tool for rapid global fold determination from chemical shifts, residual dipolar couplings and sparse methyl-methyl NOEsJournal of c\Computational Chemistry 32, 536–44, 2011.
Computational study of binding of epothilone A to β-tubulinActa Biochimica Polonica 58, 255–60, 2011.
Human telomerase model shows the role of the TEN domain in advancing the double helix for the next polymerization stepProceedings of the National Academy of Sciences of the United States of America 108, 9443–8, 2011.
Multiscale approach to protein folding dynamicsMultiscale Approaches to Protein Modeling 281-294, 2011.
Note: A simple picture of subdiffusive polymer motion from stochastic simulationsThe Journal of Chemical Physics 134, 056101, 2011.
Simulation of chaperonin effect on protein folding: a shift from nucleation-condensation to framework mechanismJournal of the American Chemical Society 133, 10283–9, 2011.
Universal geometrical factor of protein conformations as a consequence of energy minimizationEPL (Europhysics Letters) 96:68005 doi: 10.1209/0295-5075/96/68005, , 2011.
Coarse-grained Monte Carlo simulations of mucus: structure, dynamics, and thermodynamicsBiophysical Journal 99, 3507–16, 2010.
Mechanical unfolding of acylphosphatase studied by single-molecule force spectroscopy and MD simulationsBiophys J 99, 238-47, 2010.
MSITE: a new computational tool for comparison of homological proteins in holo formThe Journal of Steroid Biochemistry and Molecular Biology 121, 34-42, 2010.
A numerical investigation into possible mechanisms by that the A629P mutant of ATP7A causes Menkes DiseasePhys Chem Chem Phys 12, 11390-7, 2010.
Protein secondary structure prediction using knowledge-based potentialsInternational Conference on Fuzzy Computation and 2nd International Conference on Neural Computation 370-375, 2010.
Relationship between population of the fibril-prone conformation in the monomeric state and oligomer formation times of peptides: Insights from all-atom simulationsThe Journal of Chemical Physics 132, 165104, 2010.
Slipknotting upon native-like loop formation in a trefoil knot protein.Proceedings of the National Academy of Sciences of the United States of America 107, 15403-8, 2010.
Theoretical study of molecular mechanism of binding TRAP220 coactivator to Retinoid X Receptor alpha, activated by 9-cis retinoic acidThe Journal of Steroid Biochemistry and Molecular Biology 121, 124–9, 2010.