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First principle calculations of core-level binding energy and auger kinetic energy shifts in metallic solids
(ELSEVIER SCIENCE BV, 2010)
Plausible binding mode of the active α4β1 antagonist, MK-0617, determined by docking and free energy calculations
(World Scientific, 2012-12)
In the last years, the development of small molecule antagonists of VLA-4 for the treatment of diseases, where cell tra±cking and activation are important, has increased considerably. Among them, the MK-0617 ligand has ...
Core electron binding energy (CEBE) shifts as descriptors in structure activity relationship (SAR) analysis of neolignans tested against Leishmania donovani
(Elsevier Science BvAmsterdamHolanda, 2003)
3D calculation of Tucson-Melbourne 3NF effect in triton binding energy
(American Institute of Physics (AIP), 2013)
Accuracy assessment of an automated MMGBSA-based protocol to estimate binding free energies on the PDBbind data set
(2015)
In the drug discovery process, one of the more challenging issues is the calculation of the free binding
energies (DG) of a large set of small molecules to molecular targets of clinical interest. In this regard, ...
Theoretical and experimental study of the excitonic binding energy in GaAs/AlGaAs single and coupled double quantum wells
(2013-07-31)
This paper discusses the theoretical and experimental results obtained for the excitonic binding energy (Eb) in a set of single and coupled double quantum wells (SQWs and CDQWs) of GaAs/AlGaAs with different Al concentrations ...
Theoretical and experimental study of the excitonic binding energy in GaAs/AlGaAs single and coupled double quantum wells
(2013-07-31)
This paper discusses the theoretical and experimental results obtained for the excitonic binding energy (Eb) in a set of single and coupled double quantum wells (SQWs and CDQWs) of GaAs/AlGaAs with different Al concentrations ...
Behavior of ligand binding assays with crowded surfaces: Molecular model of antigen capture by antibody-conjugated nanoparticles
(Public Library of Science, 2017-09)
Ligand-receptor binding is of utmost importance in several biologically related disciplines. Ligand binding assays (LBA) use the high specificity and high affinity of ligands to detect, target or measure a specific receptors. ...