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Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways

• Authors : Aranda-García, David; Stepniewski, Tomasz Maciej; Torrens-Fontanals, Mariona

Subjects: Molecular Dynamics Simulation; Allosteric Site; Receptors

• Source: Aranda-García, D, Stepniewski, T M, Torrens-Fontanals, M, García-Recio, A, Lopez-Balastegui, M, Medel-Lacruz, B, Morales-Pastor, A, Peralta-García, A, Dieguez-Eceolaza, M, Sotillo-Nuñez, D, Ding,

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Molecular dynamics simulation (MDS) to study nanoscale machining processes

• Authors : Goel, Saurav; Chavoshi, Saeed Zare; Murphy, Adrian ...

• Source: Goel, S, Chavoshi, S Z & Murphy, A 2017, Molecular dynamics simulation (MDS) to study nanoscale machining

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Effect of Protonation State and N-Acetylation of Chitosan on Its Interaction with Xanthan Gum: A Molecular Dynamics Simulation Study

• Authors : Dadou, Suha; El-Barghouthi, M.I.; Antonijevic, Milan

• Source: Dadou, S, El-Barghouthi, M I, Antonijevic, M, Chowdhry, B Z & Badwan, A A 2017, 'Effect of Protonation State and N-Acetylation of Chitosan on Its Interaction with Xanthan Gum: A

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Self-healing of cracks during ductile regime machining of silicon: Insights from molecular dynamics simulation

• Authors : Goel, Saurav; Stukowski, Alexander; Kovalchenko, Andrii ...

• Source: Goel, S, Stukowski, A, Kovalchenko, A & Cross, G 2016, Self-healing of cracks during ductile regime machining of silicon: Insights from molecular

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Molecular dynamics simulation investigation on the plastic flow behaviour of silicon during nanometric cutting

• Authors : Chavoshi, Saeed Zare; Goel, Saurav; Luo, Xichun

Subjects: molecular dynamics; Material flow; Nanometric cuttingg

• Source: Chavoshi, S Z, Goel, S & Luo, X 2016, 'Molecular dynamics simulation investigation on the plastic flow

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Influence of temperature on the anisotropic cutting behaviour of single crystal silicon: A molecular dynamics simulation investigation

• Authors : Chavoshi, Saeed Zare; Goel, Saurav; Luo, Xichun

• Source: Chavoshi, S Z, Goel, S & Luo, X 2016, 'Influence of temperature on the anisotropic cutting behaviour of single crystal silicon: A molecular

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Diamond machining of silicon: A review of advances in molecular dynamics simulation

• Authors : Goel, Saurav; Luo, Xichun; Agrawal, Anupam

Subjects: Diamond; Silicon; MD simulation

• Source: Goel, S, Luo, X, Agrawal, A & Reuben, R L 2015, 'Diamond machining of silicon: A review of advances in molecular dynamics

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Molecular dynamics simulation of nanoindentation of Fe 3 C and tetrahedral Fe 4 C

• Authors : Goel, Saurav; Joshi, Suhas S.; Abdelal, Gasser

Subjects: Fe3C; Fe4C; nanoindentation

• Source: Goel, S, Joshi, S S, Abdelal, G & Agrawal, A 2014, 'Molecular dynamics simulation of nanoindentation of Fe

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Nanoindentation of polysilicon and single crystal silicon: Molecular dynamics simulation and experimental validation

• Authors : Goel, Saurav; Faisal, Nadimul Haque; Luo, Xichun

Subjects: MD simulation; polysilicon; nanoindentation

• Source: Goel, S, Faisal, N H, Luo, X, Yan, J & Agrawal, A 2014, 'Nanoindentation of polysilicon and single crystal silicon: Molecular dynamics

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Binding modes of diketo-acid inhibitors of HIV-1 integrase: a comparative molecular dynamics simulation study

• Authors : Huang, Meilan; Grant, Guy H.; Richards, W. Graham

Subjects: /dk/atira/pure/subjectarea/asjc/1600/1606; name=Physical and Theoretical Chemistry; /dk/atira/pure/subjectarea/asjc/1600/1607

• Source: Huang, M, Grant, G H & Richards, W G 2011, 'Binding modes of diketo-acid inhibitors of HIV-1 integrase: a comparative molecular dynamics

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