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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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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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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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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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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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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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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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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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Supercritical CO2/Deep Eutectic Solvent Biphasic System as a New Green and Sustainable Solvent System for Different Applications: Insights from Molecular Dynamics Simulations
Vahidi, S. Hooman, Monhemi, Hassan, Hojjatipour, Mehri, Hojjatipour, Mahnaz, Eftekhari, Mohammad, Vafaeei, Majid
Published in The journal of physical chemistry. B (21.09.2023)
Published in The journal of physical chemistry. B (21.09.2023)
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