Biblio
Found 22 results
Filters: Author is Vitalis, A. [Clear All Filters]
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2023. Optimized reaction coordinates for analysis of enhanced sampling. The Journal of Chemical Physics. 159(1):015101-24.
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2022. Antibody binding modulates the dynamics of the membrane-bound prion protein. Biophysical Journal. 121(14):2813-2825.
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2022. Spiking burstiness and working memory in the human medial temporal lobe. Cerebral Cortex Communications. 3(4):tgac039.
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2020. An ABSINTH-based protocol for predicting binding affinities between proteins and small molecules.. Journal of Chemical Information and Modeling. 60(10):5188-5202.
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2020. SAPPHIRE-based clustering. Journal of Chemical Theory and Computation. 16(10):6383–6396.
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2019. On the removal of initial state bias from simulation data. Journal of Chemical Physics. 150(10):104105.
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2019. Unsupervised identification of states from voltage recordings of neural networks. Journal of Neuroscience Methods. 318:104-117.
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2018. Precise estimation of transfer free energies for ionic species between similar media.. Physical Chemistry Chemical Physics. 20(42):27003-27010.
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2017. Amyloid β fibril elongation by monomers involves disorder at the tip. Journal of Chemical Theory and Computation. 13(10):5117-5130.
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2017. The ATAD2 bromodomain binds different acetylation marks on the histone H4 in similar fuzzy complexes. The Journal of Biological Chemistry. 292(40):16734-16745.
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2017. Focused conformational sampling in proteins.. Journal of Chemical Physics. 147(19):195102.
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2016. Dynamic Microfluidic Control of Supramolecular Peptide Self-Assembly. Nature Communications. 7:13190.
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2015. A molecular simulation protocol to avoid sampling redundancy and discover new states. Biochimica et Biophysica Acta (BBA) - General Subjects. 1850(5):889-902.
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2015. Weighted distance functions improve analysis of high-dimensional data: Application to molecular dynamics simulations. Journal of Chemical Theory and Computation. 11(11):5481-5492.
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2014. Equilibrium sampling approach to the interpretation of electron density maps. Structure. 22(1):156-167.
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2014. High-resolution visualisation of the states and pathways sampled in molecular dynamics simulations. Scientific Reports. 4:6264.
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2013. A scalable algorithm to order and annotate continuous observations reveals the metastable states visited by dynamical systems. Computer Physics Communications. 184(11):2446-2453.
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2012. 50 years of Lifson–Roig models: Application to molecular simulation data. Journal of Chemical Theory and Computation. 8(1):363-373.
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2012. Efficient construction of mesostate networks from molecular dynamics trajectories. Journal of Chemical Theory and Computation. 8(2):1108-1120.
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2011. Disordered binding of small molecules to Aβ(12-28). The Journal of Biological Chemistry. 286(48):41578-41588.
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2010. Micelle-like architecture of the monomer ensemble of Alzheimer's amyloid-β peptide in aqueous solution and its implications for Aβ aggregation. Journal of Molecular Biology. 403(1):148-165.