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Anti-Butterfly Effect in Ribavirin Studied by Combined Experiment (PXRD/1H-14N NQR Cross-Relaxation Spectroscopy), Quantum Chemical Calculations, Molecular Docking, Molecular Dynamics Simulations, and Novel Structure-Binding Strength and Quadrupolar Indices
Latosińska, Jolanta Natalia, Latosińska, Magdalena, Seliger, Janez, Žagar, Veselko, Apih, Tomaž
Published in Molecules (Basel, Switzerland) (27.02.2025)
Published in Molecules (Basel, Switzerland) (27.02.2025)
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Curious Binding Energy Increase between the Receptor-Binding Domain of the SARS-CoV‑2 Spike Protein and Angiotensin-Converting Enzyme 2 Adsorbed on a Silane Monolayer from Molecular Dynamics Simulations
Lecot, Solène, Chevolot, Yann, Phaner-Goutorbe, Magali, Yeromonahos, Christelle
Published in The journal of physical chemistry. B (07.10.2021)
Published in The journal of physical chemistry. B (07.10.2021)
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Mechanisms of isorhamnetin inhibition of osteoclast differentiation: insights from molecular dynamics simulations and in vitro/in vivo experiments
Zhou, Yi, Li, Shaoshuo, Hong, Bowen, Wang, Zihan, Shao, Yang, Wu, Mao, Wang, Jianwei
Published in Frontiers in pharmacology (28.04.2025)
Published in Frontiers in pharmacology (28.04.2025)
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Alternative insight into aluminium-phosphate glass network from ab initio molecular dynamics simulations
Stoch, Paweł, Goj, Paweł, Wajda, Aleksandra, Stoch, Agata
Published in Ceramics international (15.01.2021)
Published in Ceramics international (15.01.2021)
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Molecular Dynamics Simulations of 1‑Ethyl-3-methylimidazolium Bis[(trifluoromethyl)sulfonyl]imide Clusters and Nanodrops
Prince, Benjamin D, Tiruppathi, Pavithra, Bemish, Raymond J, Chiu, Yu-Hui, Maginn, Edward J
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.01.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.01.2015)
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DNA–MBF1 study using molecular dynamics simulations
Salgado-Blanco, Daniel, López-Urías Florentino, Ovando-Vázquez Cesaré, Jaimes-Miranda, Fabiola
Published in European biophysics journal (01.01.2021)
Published in European biophysics journal (01.01.2021)
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Strain induced electrochemical behaviors of ionic liquid electrolytes in an electrochemical double layer capacitor: Insights from molecular dynamics simulations
Roy, Tribeni, Goel, Saurav, Costa, Luciano T., Titirici, Maria-Magdalena, Offer, Gregory J., Marinescu, Monica, Wang, Huizhi
Published in The Journal of chemical physics (28.12.2023)
Published in The Journal of chemical physics (28.12.2023)
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Conduction and Gating Properties of the TRAAK Channel from Molecular Dynamics Simulations with Different Force Fields
Ocello, Riccardo, Furini, Simone, Lugli, Francesca, Recanatini, Maurizio, Domene, Carmen, Masetti, Matteo
Published in Journal of chemical information and modeling (28.12.2020)
Published in Journal of chemical information and modeling (28.12.2020)
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