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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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Journal Article
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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Journal Article
DNA–MBF1 study using molecular dynamics simulations: On the road to understanding the heat stress response in DNA–protein interactions in plants
Salgado-Blanco, Daniel, López-Urías, Florentino, Ovando-Vázquez, Cesaré, Jaimes-Miranda, Fabiola
Published in European biophysics journal (01.12.2021)
Published in European biophysics journal (01.12.2021)
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Journal Article
Reactive molecular dynamics simulations of thermal and shear-driven oligomerization
Bhuiyan, Fakhrul H., Kim, Seong H., Martini, Ashlie
Published in Applied surface science (30.07.2022)
Published in Applied surface science (30.07.2022)
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Journal Article
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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Journal Article
Local Temperature Measurement in Molecular Dynamics Simulations with Rigid Constraints
Sanderson, Stephen, Tee, Shern R., Searles, Debra J.
Published in Journal of chemical theory and computation (10.12.2024)
Published in Journal of chemical theory and computation (10.12.2024)
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Journal Article
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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Journal Article
A study on a clathrate-like transition for carbon dioxide + propane + water via molecular dynamics simulations
Weidmann, Arthur Benigno, Mercier Franco, Luís Fernando, Sum, Amadeu K., Pessôa Filho, Pedro de Alcântara
Published in Physical chemistry chemical physics : PCCP (26.08.2025)
Published in Physical chemistry chemical physics : PCCP (26.08.2025)
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Journal Article
Integrating Protein Language Model and Molecular Dynamics Simulations to Discover Antibiofouling Peptides
Imam, Ibrahim A., Bailey, Shea, Wang, Duolin, Zeng, Shuai, Xu, Dong, Shao, Qing
Published in Langmuir (14.01.2025)
Published in Langmuir (14.01.2025)
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Journal Article