Estimation of Binding Affinities for Selective Thrombin Inhibitors via Monte Carlo Simulations

2001 ◽  
Vol 44 (7) ◽  
pp. 1043-1050 ◽  
Author(s):  
Albert C. Pierce ◽  
William L. Jorgensen
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Thrombin Inhibitors ◽  
Binding Affinities

Prediction of Binding Affinities for TIBO Inhibitors of HIV-1 Reverse Transcriptase Using Monte Carlo Simulations in a Linear Response Method

1998 ◽  
Vol 41 (26) ◽  
pp. 5272-5286 ◽  
Author(s):  
Richard H. Smith, ◽  
William L. Jorgensen ◽  
Julian Tirado-Rives ◽  
Michelle L. Lamb ◽  
Paul A. J. Janssen ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Reverse Transcriptase ◽  
Monte Carlo Simulations ◽  
Linear Response ◽  
Binding Affinities ◽  
Response Method ◽  
Hiv 1

scholarly journals Monte Carlo Simulations for Proteins:  Binding Affinities for Trypsin−Benzamidine Complexes via Free-Energy Perturbations

1997 ◽  
Vol 101 (46) ◽  
pp. 9663-9669 ◽  
Author(s):  
Jonathan W. Essex ◽  
Daniel L. Severance ◽  
Julian Tirado-Rives ◽  
William L. Jorgensen
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Simulations ◽  
Binding Affinities ◽  
Free Energy Perturbations

Low-voltage EDS of magnesium ferrite Dendrites in a FEG-SEM

1996 ◽  
Vol 54 ◽  
pp. 478-479
Author(s):  
Matthew T. Johnson ◽  
Ian M. Anderson ◽  
Jim Bentley ◽  
C. Barry Carter
Keyword(s):  
Monte Carlo ◽  
Quantitative Analysis ◽  
Monte Carlo Simulations ◽  
Cross Section ◽  
Spatial Resolution ◽  
Low Voltage ◽  
Magnesium Ferrite ◽  
X Ray ◽  
Interaction Volume ◽  
Ferrite Spinel

Energy-dispersive X-ray spectrometry (EDS) performed at low (≤ 5 kV) accelerating voltages in the SEM has the potential for providing quantitative microanalytical information with a spatial resolution of ∼100 nm. In the present work, EDS analyses were performed on magnesium ferrite spinel [(MgxFe1−x)Fe2O4] dendrites embedded in a MgO matrix, as shown in Fig. 1. spatial resolution of X-ray microanalysis at conventional accelerating voltages is insufficient for the quantitative analysis of these dendrites, which have widths of the order of a few hundred nanometers, without deconvolution of contributions from the MgO matrix. However, Monte Carlo simulations indicate that the interaction volume for MgFe2O4 is ∼150 nm at 3 kV accelerating voltage and therefore sufficient to analyze the dendrites without matrix contributions.Single-crystal {001}-oriented MgO was reacted with hematite (Fe2O3) powder for 6 h at 1450°C in air and furnace cooled. The specimen was then cleaved to expose a clean cross-section suitable for microanalysis.

MONTE CARLO SIMULATIONS OF ELECTRON DRIFT VELOCITIES IN THE NOBLE GASES AND THEIR MIXTURES

1979 ◽  
Vol 40 (C7) ◽  
pp. C7-63-C7-64
Author(s):  
A. J. Davies ◽  
J. Dutton ◽  
C. J. Evans ◽  
A. Goodings ◽  
P.K. Stewart
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Noble Gases ◽  
Electron Drift
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