Search Results - "MOLECULAR-DYNAMICS SIMULATION"

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

Subjects: Get full text

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

Subjects: Get full text
Get full text

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

Subjects: Get full text
Get full text

Pressure-induced unfolding of L1 lipase using molecular dynamics simulations and quantum mechanics calculations by Lim, Wui Zhuan

Subjects: Get full text
Get full text

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

Subjects: Get full text

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

Subjects: Get full text
Get full text

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.

Subjects: Get full text

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

Subjects: Get full text

Benzene Internal Energy Distributions Following Spontaneous Evaporation from a Water-Ethanol Solution by Maselli, O., Gascooke, J., Lawrance, W., Buntine, Mark

Subjects: Get full text

Current and emerging therapies for corneal infection: a clinical and laboratory study by Ting, Darren Shu Jeng

Subjects: “…Amniotic membrane; Antimicrobial peptide; Cathelicidin (LL-37); Corneal cross-linking; Corneal ulcer; Corneal infection; Defensin; Host defense peptide; Infectious keratitis; Molecular dynamics simulation; Microbial keratitis…”
Get full text

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

Subjects: Get full text

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…”
Get full text

Computational studies of DNA structure and recognition by Grindon, Christina Rebecca

Subjects: Get full text

Surface potential of the air/water interface by Nguyen, C.V., Nakahara, H., Phan, Chi

Subjects: Get full text

Interaction between the edge dislocation dipole pair and interfacial misfit dislocation network in Ni-based single crystal superalloys by Zhang, Z., Fu, Q., Wang, J., Yang, R., Xiao, P., Ke, F., Lu, Chunsheng

Subjects: Get full text

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.

Subjects: Get full text
Get full text

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

Subjects: Get full text
Get full text

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

Subjects: Get full text
Get full text

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

Subjects: Get full text
Get full text

Computational Insights into Mg2+ Dehydration in the Presence of Carbonate by Aufort, Julie, Raiteri, Paolo, Gale, Julian

Subjects: Get full text
Get full text