Browsing by Subject Molecular dynamics

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Showing results 1 to 15 of 15
PreviewIssue DateTitleAuthor(s)AdvisorType
2010Crystal structure and molecular dynamics studies of human purine nucleoside phosphorylase complexed with 7-deazaguanineCaceres, RA; Timmers, LFSM; Pauli, I; Gava, LM; Ducati, RG; Basso, LA; Santos, DS; de Azevedo, WF-Artigo de periódico
2009Molecular relaxations in polyfluorene based cast filmsFaria, GC; Cossiello, RF; Atvars, TDZ; deAzevedo, ER-Artigo de periódico
2009Molecular-dynamics simulation of threshold displacement energies in zirconMoreira, PAFP; Devanathan, R; Yu, JG; Weber, WJ-Artigo de periódico
2009Preferential location of prilocaine and etidocaine in phospholipid bilayers: A molecular dynamics studyPickholz, M; Fraceto, LF; de Paula, E-Artigo de periódico
2008Structural studies of human purine nucleoside phosphorylase: Towards a new specific empirical scoring functionTimmers, LFSM; Caceres, RA; Vivan, AL; Gava, LM; Dias, R; Ducati, RG; Basso, LA; Santos, DS; de Azevedo, WF-Artigo de periódico
2010Structural modeling of high-affinity thyroid receptor-ligand complexesARAUJO, Alexandre Suman de; MARTINEZ, Leandro; NICOLUCI, Ricardo de Paula; SKAF, Munir S.; POLIKARPOV, Igor-Artigo de periódico
2013Assembling a xylanase-lichenase chimera through all-atom molecular dynamics simulationsCota, J; Oliveira, LC; Damasio, ARL; Citadini, AP; Hoffmam, ZB; Alvarez, TM; Codima, CA; Leite, VBP; Pastore, G; de Oliveira-Neto, M; Murakami, MT; Ruller, R; Squina, FM-Artigo de periódico
2018Consolidation of functionalized graphene at ambient temperature via mechano-chemistryKabbani, M. A.; Kochat, V.; Bhowmick, S.; Soto, M.; Som, A.; Krishnadas, K. R.; Woellner, C. F.; Jaques, Y. M.; Barrera, E. V.; Asif, S.; Vajtai, R.; Pradeep, T.; Galvao, D. S.; Kabbani, A. T.; Tiwary, C. S.; Ajayan, P. M.-Artigo
2018Mechanical properties of pentagraphene-based nanotubes: a molecular dynamics studySousa, J. M. de; Aguiar, A. L.; Girão, E. C.; Fonseca, Alexandre F.; Sousa Filho, A. G.; Galvão, Douglas S.-Artigo
2018On hardening silver nanocubes by high-velocity impacts: a fully atomistic molecular dynamics investigationOliveira, Eliezer Fernando; Silva, Pedro Alves Autreto da; Galvão, Douglas Soares-Artigo
2018Scale effects on the ballistic penetration of graphene sheetsBizao, Rafael A.; Machado, Leonardo D.; Sousa, Jose M. de; Pugno, Nicola M.; Galvão, Douglas S.-Artigo
2018Uniaxial-deformation behavior of ice I-h as described by the TIP4P/Ice and mW water modelsSantos-Flórez, Pedro Antonio; Ruestes, Carlos J.; Koning, Maurice de-Artigo
2018Stochastic sampling of the isothermal-isobaric ensemble: phase diagram of crystalline solids from molecular dynamics simulationCajahuaringa, Samuel; Antonelli, Alex-Artigo
2018Structural transformations of carbon and boron nitride nanoscrolls at high impact collisionsWoellner, C. F.; Machado, L. D.; Autreto, P. A. S.; Sousa, J. M. de; Galvão, D. S.-Artigo
2018Ripplocation in graphite nanoplatelets during sonication assisted liquid phase exfoliationAlaferdov, A. V.; Savu, R.; Canesqui, M. A.; Kopelevich, Y. V.; Silva, R. R. da; Rozhkova, N. N.; Pavlov, D. A.; Usov, Yu. V.; Trindade, G. M. de; Moshkalev, S. A.-Artigo