Search Results - "molecular dynamics" :: K.UTB vyhledávací portál

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Computing Protein–Protein Association Affinity with Hybrid Steered Molecular Dynamics

by Rodriguez, Roberto A, Yu, Lili, Chen, Liao Y
Published in Journal of chemical theory and computation (08.09.2015)

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Effect of twins on scratching behavior of nanotwinned diamond: A molecular dynamics simulation

by Chen, Junyun, Zhang, Wanxue, Tong, Ke
Published in Applied surface science (15.04.2023)

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Self-consistent molecular dynamics calculation of diffusion in higher n-alkanes

by Kondratyuk, Nikolay D., Norman, Genri E., Stegailov, Vladimir V.
Published in The Journal of chemical physics (28.11.2016)

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Molecular dynamics study of thermal transport properties across covalently bonded graphite-nanodiamond interfaces

by Lu, Chenchen, Li, Zhi-hui, Li, Shanchen, Li, Zhen, Zhang, Yingyan, Zhao, Junhua, Wei, Ning
Published in Carbon (New York) (01.09.2023)

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Molecular dynamics simulations of the transport of reactive oxygen species by mammalian and plant aquaporins

by Cordeiro, Rodrigo M.
Published in Biochimica et biophysica acta (01.09.2015)

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Applying Molecular Dynamics Simulations to Unveil the Anisotropic Growth Mechanism of Gold Nanorods: Advances and Perspectives

by da Silva, José Adriano, Netz, Paulo Augusto, Meneghetti, Mario Roberto
Published in Journal of chemical information and modeling (24.03.2025)

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Investigating the stability mechanisms of single bulk Nanobubbles: A molecular dynamics perspective

by Lei, Jiajie, Huang, Dezhao, Zhao, Wensheng, Liu, Sheng, Yue, Yanan
Published in International journal of heat and mass transfer (15.06.2024)

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Tensile responses of polycrystalline Mo via molecular dynamics simulation: Grain size and temperature effects

by Hu, Yiqun, Xu, Jianfei, Su, Lei, Zhang, Yuhang, Ding, Suhang, Shen, Yanhua, Xia, Re
Published in Materials chemistry and physics (15.02.2023)

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Coupled binding–bending–folding: The complex conformational dynamics of protein-DNA binding studied by atomistic molecular dynamics simulations

by van der Vaart, Arjan
Published in Biochimica et biophysica acta (01.05.2015)

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Integrating Protein Language Model and Molecular Dynamics Simulations to Discover Antibiofouling Peptides

by Imam, Ibrahim A., Bailey, Shea, Wang, Duolin, Zeng, Shuai, Xu, Dong, Shao, Qing
Published in Langmuir (14.01.2025)

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Visualizing protein motion in Couette flow by all-atom molecular dynamics

by Walinda, Erik, Morimoto, Daichi, Shirakawa, Masahiro, Scheler, Ulrich, Sugase, Kenji
Published in Biochimica et biophysica acta. General subjects (01.02.2020)

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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

by Vahidi, S. Hooman, Monhemi, Hassan, Hojjatipour, Mehri, Hojjatipour, Mahnaz, Eftekhari, Mohammad, Vafaeei, Majid
Published in The journal of physical chemistry. B (21.09.2023)

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Structure and thermal conductivity of high-pressure-treated silica glass. A molecular dynamics study

by Puchalski, Adam, Hul, Anton, Nie, Jihui, Pietrzak, Tomasz K., Keblinski, Pawel
Published in Journal of applied physics (07.03.2024)

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Molecular Dynamics Simulations of the c‑kit1 Promoter G‑Quadruplex: Importance of Electronic Polarization on Stability and Cooperative Ion Binding

by Salsbury, Alexa M, Lemkul, Justin A
Published in The journal of physical chemistry. B (10.01.2019)

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The Role of Cyclodextrins against Interface-Induced Denaturation in Pharmaceutical Formulations: A Molecular Dynamics Approach

by Rospiccio, Marcello, Arsiccio, Andrea, Winter, Gerhard, Pisano, Roberto
Published in Molecular pharmaceutics (07.06.2021)

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A study on a clathrate-like transition for carbon dioxide + propane + water via molecular dynamics simulations

by 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)

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Water Transport Dynamics in Layered Nanoporous Graphene: An In-Depth Molecular Dynamics Study

by Ouyang, Jun, Sheng, Yuebiao, Wang, Wei
Published in The journal of physical chemistry. B (21.08.2025)

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Quantitative description of self-, Maxwell–Stefan, and Fick diffusion coefficients in sucrose and citric acid solution based on molecular dynamics simulations

by Wiedensohler, Alfred
Published in Physics of fluids (1994) (01.05.2025)

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Develop a molecular dynamics approach to simulate the single-/multi-layer CsGeX3 (X = I, Cl, and Br) perovskite stress-strain structure at different temperatures and pressures for solar cell in building energy management

by Huang, Jueru, Koroteev, Dmitry D., Rynkovskaya, Marina
Published in Engineering analysis with boundary elements (01.12.2022)

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Morphology of lithium halides in tetrahydrofuran from molecular dynamics with machine learning potentials

by de Giovanetti, Marinella, Hopen Eliasson, Sondre Hilmar, Bore, Sigbjørn Løland, Eisenstein, Odile, Cascella, Michele
Published in Chemical science (Cambridge) (11.12.2024)

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