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Aqueous solutions: state of the art in ab initio molecular dynamics
Hassanali, Ali A., Cuny, Jrme, Verdolino, Vincenzo, Parrinello, Michele
Published in Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences (13.03.2014)
Published in Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences (13.03.2014)
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Nanoindentation response of nanocrystalline copper via molecular dynamics: Grain-size effect
Li, Jiejie, Lu, Binbin, Zhang, Yuhang, Zhou, Hongjian, Hu, Guoming, Xia, Re
Published in Materials chemistry and physics (01.02.2020)
Published in Materials chemistry and physics (01.02.2020)
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Computing Protein–Protein Association Affinity with Hybrid Steered Molecular Dynamics
Rodriguez, Roberto A, Yu, Lili, Chen, Liao Y
Published in Journal of chemical theory and computation (08.09.2015)
Published in Journal of chemical theory and computation (08.09.2015)
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Self-consistent molecular dynamics calculation of diffusion in higher n-alkanes
Kondratyuk, Nikolay D., Norman, Genri E., Stegailov, Vladimir V.
Published in The Journal of chemical physics (28.11.2016)
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
Lu, Chenchen, Li, Zhi-hui, Li, Shanchen, Li, Zhen, Zhang, Yingyan, Zhao, Junhua, Wei, Ning
Published in Carbon (New York) (01.09.2023)
Published in Carbon (New York) (01.09.2023)
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Tensile responses of polycrystalline Mo via molecular dynamics simulation: Grain size and temperature effects
Hu, Yiqun, Xu, Jianfei, Su, Lei, Zhang, Yuhang, Ding, Suhang, Shen, Yanhua, Xia, Re
Published in Materials chemistry and physics (15.02.2023)
Published in Materials chemistry and physics (15.02.2023)
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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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Visualizing protein motion in Couette flow by all-atom molecular dynamics
Walinda, Erik, Morimoto, Daichi, Shirakawa, Masahiro, Scheler, Ulrich, Sugase, Kenji
Published in Biochimica et biophysica acta. General subjects (01.02.2020)
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
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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Structure and thermal conductivity of high-pressure-treated silica glass. A molecular dynamics study
Puchalski, Adam, Hul, Anton, Nie, Jihui, Pietrzak, Tomasz K., Keblinski, Pawel
Published in Journal of applied physics (07.03.2024)
Published in Journal of applied physics (07.03.2024)
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Water Transport Dynamics in Layered Nanoporous Graphene: An In-Depth Molecular Dynamics Study
Ouyang, Jun, Sheng, Yuebiao, Wang, Wei
Published in The journal of physical chemistry. B (21.08.2025)
Published in The journal of physical chemistry. B (21.08.2025)
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