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Longitudinal microbial and molecular dynamics in the cystic fibrosis lung after Elexacaftor–Tezacaftor–Ivacaftor therapy
Martin, Christian, Guzior, Douglas V., Gonzalez, Cely T., Okros, Maxwell, Mielke, Jenna, Padillo, Lienwil, Querido, Gabriel, Gil, Marissa, Thomas, Ryan, McClelland, Marc, Conrad, Doug, Widder, Stefanie, Quinn, Robert A.
Published in Respiratory research (16.12.2023)
Published in Respiratory research (16.12.2023)
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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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Unlocking Cage‐Confined Cations Molecular Dynamics toward High‐Tc Perovskite Ferroelectrics
Ma, Yu, Li, Wenjing, Sun, Jianchao, Liu, Yi, Guo, Wuqian, Rong, Hao, Li, Qiaohong, Fu, Xiaobin, Luo, Junhua, Sun, Zhihua
Published in Angewandte Chemie International Edition (17.02.2025)
Published in Angewandte Chemie International Edition (17.02.2025)
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SecM leader peptide as an allosteric translation inhibitor: a molecular dynamics study
Makarov, G.I., Makarova, T.M.
Published in Biochimica et biophysica acta. General subjects (01.11.2024)
Published in Biochimica et biophysica acta. General subjects (01.11.2024)
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Thermal conductivity and viscosity of nanofluids: A review of recent molecular dynamics studies
Jabbari, Fatemeh, Rajabpour, Ali, Saedodin, Seifollah
Published in Chemical engineering science (31.12.2017)
Published in Chemical engineering science (31.12.2017)
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On Local Structure Equilibration of Ca2+ in Solution by Ab Initio Molecular Dynamics
Moison, Hugo, Aufort, Julie, Benoit, Magali, Méheut, Merlin
Published in The journal of physical chemistry. B (04.04.2024)
Published in The journal of physical chemistry. B (04.04.2024)
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Investigation of additives nanoparticles and sphere barriers effects on the fluid flow inside a nanochannel impressed by an extrinsic electric field: A molecular dynamics simulation
Asgari, Alitaghi, Nguyen, Quyen, Karimipour, Arash, Bach, Quang-Vu, Hekmatifar, Maboud, Sabetvand, Roozbeh
Published in Journal of molecular liquids (15.11.2020)
Published in Journal of molecular liquids (15.11.2020)
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Molecular dynamics and Monte Carlo simulations for protein–ligand binding and inhibitor design
Cole, Daniel J., Tirado-Rives, Julian, Jorgensen, William L.
Published in Biochimica et biophysica acta (01.05.2015)
Published in Biochimica et biophysica acta (01.05.2015)
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Exploring Multi‐Subsite Binding Pockets in Proteins: DEEP‐STD NMR Fingerprinting and Molecular Dynamics Unveil a Cryptic Subsite at the GM1 Binding Pocket of Cholera Toxin B
Monaco, Serena, Walpole, Samuel, Doukani, Hassan, Nepravishta, Ridvan, Martínez‐Bailén, Macarena, Carmona, Ana T., Ramos‐Soriano, Javier, Bergström, Maria, Robina, Inmaculada, Angulo, Jesus
Published in Chemistry : a European journal (06.08.2020)
Published in Chemistry : a European journal (06.08.2020)
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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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Controlling Molecular Dynamics by Exciting Atoms in a Cavity
Csehi, András, Szabó, Krisztián, Vibók, Ágnes, Cederbaum, Lorenz S, Halász, Gábor J
Published in Physical review letters (09.05.2025)
Published in Physical review letters (09.05.2025)
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Molecular dynamics simulation studies of novel β-lactamase inhibitor
Ul Haq, Farhan, Abro, Asma, Raza, Saad, Liedl, Klaus R., Azam, Syed Sikander
Published in Journal of molecular graphics & modelling (01.06.2017)
Published in Journal of molecular graphics & modelling (01.06.2017)
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Solvent Model Benchmark for Molecular Dynamics of Glycosaminoglycans
Marcisz, Mateusz, Samsonov, Sergey A.
Published in Journal of chemical information and modeling (10.04.2023)
Published in Journal of chemical information and modeling (10.04.2023)
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Heat and mass transfer across the vapor–liquid interface: A comparison of molecular dynamics and the Enskog–Vlasov kinetic model
Homes, Simon, Frezzotti, Aldo, Nitzke, Isabel, Struchtrup, Henning, Vrabec, Jadran
Published in International journal of heat and mass transfer (01.06.2025)
Published in International journal of heat and mass transfer (01.06.2025)
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Unlocking Cage‐Confined Cations Molecular Dynamics toward High‐ T c Perovskite Ferroelectrics
Ma, Yu, Li, Wenjing, Sun, Jianchao, Liu, Yi, Guo, Wuqian, Rong, Hao, Li, Qiaohong, Fu, Xiaobin, Luo, Junhua, Sun, Zhihua
Published in Angewandte Chemie International Edition (17.02.2025)
Published in Angewandte Chemie International Edition (17.02.2025)
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Unified Efficient Thermostat Scheme for the Canonical Ensemble with Holonomic or Isokinetic Constraints via Molecular Dynamics
Zhang, Zhijun, Liu, Xinzijian, Yan, Kangyu, Tuckerman, Mark E, Liu, Jian
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (18.07.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (18.07.2019)
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