Search results
All genres
Journal Article (209)
Journal Article
Sequential water and headgroup merger: Membrane poration paths and energetics from MD simulations. Biophysical Journal, In Press (2020)
Journal Article
16 (11), pp. 6938 - 6949 (2020)
A GPU-accelerated fast multipole method for GROMACS: Performance and accuracy. Journal of Chemical Theory and Computation
Journal Article
GROMACS implementation of free energy calculations with non-pairwise variationally derived intermediates. arXiv, 2010.14193 (2020)
Journal Article
A CUDA fast multipole method with highly efficient M2L farfield evaluationfield evaluation. The International Journal of High Performance Computing Applications, In Press (2020)
Journal Article
102 (4), 043312 (2020)
Variationally derived intermediates for correlated free-energy estimates between intermediate states. Physical Review E
Journal Article
16 (9), e1008132 (2020)
Microtubule instability driven by longitudinal and lateral strain propagation. PLoS Computational Biology
Journal Article
49 (6), pp. 497 - 510 (2020)
How accurate is circular dichroism-based model validation? European Biophysics Journal
Journal Article
16 (6), pp. 3504 - 3512 (2020)
Determining free-energy differences through variationally derived intermediates. Journal of Chemical Theory and Computation
Journal Article
16 (4), pp. 2561 - 2569 (2020)
Probing the accuracy of explicit solvent constant pH molecular dynamics simulations for peptides. Journal of Chemical Theory and Computation
Journal Article
118 (1), pp. 151 - 161 (2020)
tRNA dissociation from EF-Tu after GTP hydrolysis: Primary steps and antibiotic inhibition. Biophysical Journal
Journal Article
16 (1), pp. 108 - 118 (2020)
Computing spatially resolved rotational hydration entropies from atomistic simulations. Journal of Chemical Theory and Computation
Journal Article
5 (12), eaax8030 (2019)
Active role of elongation factor G in maintaining the mRNA reading frame during translation. Science Advances
Journal Article
40 (27), pp. 2418 - 2431 (2019)
More bang for your buck: Improved use of GPU nodes for GROMACS 2018. Journal of Computational Chemistry
Journal Article
10, 4598 (2019)
Thermodynamic control of −1 programmed ribosomal frameshifting. Nature Communications
Journal Article
15 (9), pp. 5087 - 5102 (2019)
SESCA: Predicting circular dichroism spectra from protein molecular structures. Journal of Chemical Theory and Computation
Journal Article
116 (14), pp. 6594 - 6601 (2019)
Heterogeneous and rate-dependent streptavidin-biotin unbinding revealed by high-speed force spectroscopy and molecular dynamics simulations. Proceedings of the National Academy of Sciences of the United States of America
Journal Article
8, e43542 (2019)
Automated cryo-EM structure refinement using correlation-driven molecular dynamics. eLife
Journal Article
59 (10), pp. 4093 - 4099 (2019)
Sharing data from molecular simulations. Journal of Chemical Information and Modeling
Journal Article
19 (19), pp. 2507 - 2511 (2018)
Transient secondary and tertiary structure formation kinetics in the intrinsically disordered state of α-Synuclein from atomistic simulations. ChemPhysChem
Journal Article
51 (34), 343001 (2018)
The 2018 biomembrane curvature and remodeling roadmap. Journal of Physics D: Applied Physics