Search Results - "DYNAMICS SIMULATIONS"

Folding Pathways for Initiator and Effector Procaspases from Computer Simulations by Piana, Stefano, Taylor, Zoe, Rothlisberger, U.

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Spectral Line Shapes of He I Line 3889 Å by Omar, B., González, M., Gigosos, M., Ramazanov, T., Jelbuldina, M., Dzhumagulova, K., Zammit, Mark, Fursa, Dmitry, Bray, Igor

Subjects: “…molecular dynamics simulations…”
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Computational studies of DNA structure and recognition by Grindon, Christina Rebecca

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Computing infrared spectra of proteins using the exciton model by Husseini, Fouad S., Robinson, David, Hunt, Neil T., Parker, Anthony W., Hirst, J.D.

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Molecular docking and molecular dynamic simulation of 1,3-Benzoxazine derivatives against penicillin binding protein 2A of methicillin-resistant Staphlyococcus aureus by Alharbi, Nourah Jamaan H

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Molecular dynamics study of methane in water: diffusion and structure by Zhang, J., Piana, Stefano, Freij-Ayoub. R., Rivero, M., Choi, S.

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Improving accuracy and efficiency of CFD simulations of complex geometry and high-Re turbine blade cooling systems by Zacharzewski, Piotr

Subjects: “…Blades; Computational fluid dynamics; Simulation methods; Cooling systems…”
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Pressure-induced unfolding of L1 lipase using molecular dynamics simulations and quantum mechanics calculations by Lim, Wui Zhuan

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Using Molecular Modelling to Understand and Predict the Impact of Organic Additives as Crystal Growth Modifiers by Jones, Franca, Rohl, Andrew

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NMR Studies of Nucleic Acids as Drug Targets by Gallagher, Cathal T

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A model of litter harvesting by the Western Australian wheatbelt termite, Drepanotermes tamminensis (Hill), with particular reference to nutrient dynamics by Park, H., Orsini, J., Majer, Jonathan, Hobbs, R.

Subjects: “…Drepanotermes tamminensis - harvesting rate - Isoptera - nutrient dynamics - simulation model - termites…”
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The Structure of CaSO4 Nanorods: The Precursor of Gypsum by Stawski, T.M., Van Driessche, A.E.S., Besselink, R., Byrne, Emily, Raiteri, Paolo, Gale, Julian, Benning, L.G.

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A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination by Gale, Julian, Leblanc, L.M., Spackman, Peter, Silvestri, A., Raiteri, Paolo

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Determining the Adsorption Free Energies of Small Organic Molecules and Intrinsic Ions at the Terrace and Steps of Calcite by Aufort, Julie, Schuitemaker, Alicia, Green, R., Demichelis, Raffaella, Raiteri, Paolo, Gale, Julian

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Simulation of Calcium Phosphate Pre-Nucleation Clusters in Aqueous Solution: Association Beyond Ion Pairing by Garcia, Natalya, Innocenti Malini, R., Freeman, C., Demichelis, Raffaella, Raiteri, Paolo, Sommerdijk, N., Harding, J., Gale, Julian

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Analysis of strategies to decarbonise the UK housing stock by Sousa Ramírez, Gustavo Alfonso

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A bias-exchange approach to protein folding by Piana, Stefano, Laio, A.

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MD simulation of organics adsorption from aqueous solution in carbon slit-like pores. Foundations of the pore blocking effect by Gauden, P., Terzyk, A., Furmaniak, S., Wloch, J., Kowalczyk, Poitr, Zielinski, W.

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1-Phenyl-1H-tetrazol as corrosion inhibitor for pipeline steel in sulfuric acid solution by Tao, Shiying

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Atomistic Simulation of Atomic Force Microscopy Imaging of Hydration Layers on Calcite, Dolomite, and Magnesite Surfaces by Reischl, Bernhard, Raiteri, Paolo, Gale, Julian, Rohl, Andrew

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