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Enhanced sampling techniques in molecular dynamics simulations of biological systems
Bernardi, Rafael C., Melo, Marcelo C.R., Schulten, Klaus
Published in Biochimica et biophysica acta (01.05.2015)
Published in Biochimica et biophysica acta (01.05.2015)
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Acetylation and phosphorylation processes modulate Tau’s binding to microtubules: A molecular dynamics study
Castro, Tarsila G., Ferreira, Tiago, Matamá, Teresa, Munteanu, Florentina-Daniela, Cavaco-Paulo, Artur
Published in Biochimica et biophysica acta. General subjects (01.02.2023)
Published in Biochimica et biophysica acta. General subjects (01.02.2023)
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Advancements in Docking and Molecular Dynamics Simulations Towards Ligand-receptor Interactions and Structure-function Relationships
Naqvi, Ahmad Abu Turab, Mohammad, Taj, Hasan, Gulam Mustafa, Hassan, Md Imtaiyaz
Published in Current topics in medicinal chemistry (01.01.2018)
Published in Current topics in medicinal chemistry (01.01.2018)
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Vibrational spectroscopy by means of first‐principles molecular dynamics simulations
Ditler, Edward, Luber, Sandra
Published in Wiley interdisciplinary reviews. Computational molecular science (01.09.2022)
Published in Wiley interdisciplinary reviews. Computational molecular science (01.09.2022)
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Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand–Protein Interactions and Allostery in SARS-CoV‑2 Targets
Bhati, Agastya P., Hoti, Art, Potterton, Andrew, Bieniek, Mateusz K., Coveney, Peter V.
Published in Journal of chemical theory and computation (13.06.2023)
Published in Journal of chemical theory and computation (13.06.2023)
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Molecular dynamics of ice-active solutions at ice-water interfaces
Harless, Benjamin M, Sindelar, Jasmine K, Gezelter, J Daniel
Published in The Journal of chemical physics (07.08.2025)
Published in The Journal of chemical physics (07.08.2025)
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Non-B DNA conformations analysis through molecular dynamics simulations
Pina, André F., Sousa, Sérgio F., Azevedo, Luísa, Carneiro, João
Published in Biochimica et biophysica acta. General subjects (01.12.2022)
Published in Biochimica et biophysica acta. General subjects (01.12.2022)
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Molecular dynamics-guided material model for the simulation of shock-induced pore collapse in β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX)
Das, Pratik, Zhao, Puhan, Perera, Dilki, Sewell, Tommy, Udaykumar, H. S.
Published in Journal of applied physics (28.08.2021)
Published in Journal of applied physics (28.08.2021)
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Molecular dynamics simulations shed light into the donor substrate specificity of vertebrate poly-alpha-2,8-sialyltransferases ST8Sia IV
Teppa, Roxana Elin, Galuska, Sebastian Peter, Harduin-Lepers, Anne
Published in Biochimica et biophysica acta. General subjects (01.08.2024)
Published in Biochimica et biophysica acta. General subjects (01.08.2024)
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