Biblio
Found 10 results
Filters: Author is Vitalis, A. and Keyword is molecular dynamics [Clear All Filters]
Benchmarking the robustness of the correct identification of flexible 3D objects using common machine learning models. Patterns. 6(1):101147.
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2025. A FAIR-compliant management solution for molecular simulation trajectories. Journal of Chemical Information and Modeling. XXX(YYY)
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2025. Optimized reaction coordinates for analysis of enhanced sampling. The Journal of Chemical Physics. 159(1):015101-24.
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2023. SAPPHIRE-based clustering. Journal of Chemical Theory and Computation. 16(10):6383–6396.
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2020. 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. Focused conformational sampling in proteins.. Journal of Chemical Physics. 147(19):195102.
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2017. 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. High-resolution visualisation of the states and pathways sampled in molecular dynamics simulations. Scientific Reports. 4:6264.
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2014. 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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2012.