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Molecular dynamics simulation of the nanoindentation process in Cr/CrN and (Cr/CrN)2 thin films
(Hikari, 2018-11)
Molecular dynamics (MD) simulations were carries out for studying the influenceof nanoindentation in the atomistic deformation mechanisms of Cr/CrN and(Cr/CrN)2 coatings with BCC and FCC crystalline structures for Cr and ...
Classical simulation of deposition of thiophene oligomers on TiO(2)-anatase: Relevance of long-range electrostatic interactions
(ELSEVIER SCIENCE SA, 2009)
We performed classical molecular dynamics simulations of the vapor-deposition of alpha-T4 oligomers on the TiO(2)-anatase (101) surface, comparing different sets of charges associated with the atoms of the model. The ...
Nitric Oxide Reactivity with Globins as Investigated Through Computer Simulation
(Elsevier Academic Press Inc, 2008-12)
This chapter reviews the application of classical and quantum-mechanical atomistic simulation tools used in the investigation of several relevant issues in nitric oxide reactivity with globins and presents different ...
Las Palmeras Molecular Dynamics: A flexible and modular molecular dynamics code
(ELSEVIER SCIENCE BV, 2010-08-25)
Las Palmeras Molecular Dynamics (LPMD) is a highly modular and extensible molecular dynamics (MD)
code using interatomic potential functions. LPMD is able to perform equilibrium MD simulations of bulk
crystalline solids, ...
Docking and molecular dynamics simulation of quinone compounds with trypanocidal activity
(SPRINGER, 2009)
In this work, two different docking programs were used, AutoDock and FlexX, which use different types of scoring functions and searching methods. The docking poses of all quinone compounds studied stayed in the same region ...
Molecular-dynamics simulation of threshold displacement energies in zircon
(Elsevier Science BvAmsterdamHolanda, 2009)
Clustering and fluidization in a one-dimensional granular system: Molecular dynamics and direct-simulation Monte Carlo method
(2001)
We study a one-dimensional granular gas of pointlike particles not subject to gravity between two walls at temperatures Tleft and Tright . The system exhibits two distinct regimes, depending on the normalized temperature ...
Molecular modeling of Trypanosoma cruzi glutamate cysteine ligase and investigation of its interactions with glutathione
(2012)
Trypanosoma cruzi glutamate cysteine ligase (TcGCL) is considered a potential drug target to develop novel antichagasic drugs. We have used a variety of computational methods to investigate the interactions between TcGCL ...