Search results for "Structure based"
showing 6 items of 16 documents
Suitability ofMMGBSAfor the selection of correct ligand binding modes from docking results
2018
The estimation of the correct binding mode and affinity of a ligand into a target protein using computational methods is challenging. However, docking can introduce poses from which the correct binding mode could be identified using other methods. Here, we analyzed the reliability of binding energy estimation using the molecular mechanics-generalized Born surface area (MMGBSA) method without and with energy minimization to identify the likely ligand binding modes within docking results. MMGBSA workflow (a) outperformed docking in recognizing the correct binding modes of androgen receptor ligands and (b) improved the correlation coefficient of computational and experimental results of rescor…
The empirical equilibrium structure of diacetylene
2008
High-level quantum-chemical calculations are reported at the MP2 and CCSD(T) levels of theory for the equilibrium structure and the harmonic and anharmonic force fields of diacetylene, HCCCCH. The calculations were performed employing Dunning's hierarchy of correlation-consistent basis sets cc-pVXZ, cc-pCVXZ, and cc-pwCVXZ, as well as the ANO2 basis set of Almloef and Taylor. An empirical equilibrium structure based on experimental rotational constants for thirteen isotopic species of diacetylene and computed zero-point vibrational corrections is determined (r_e^emp: rC-H=1.0615 A, rCtripleC=1.2085 A, rC-C = 1.3727 A) and in good agreement with the best theoretical structure (CCSD(T)/cc-pCV…
“National Intervention” in International Commercial Arbitration
2019
The use of international arbitration increased over the years as a result of growth in international trade. How the State intervenes in the process concerning the appointment of arbitrators, provisional measures and evidence, and in the enforcement of the judgment after arbitration, is analysed. This State practice is however, difficult to change since international arbitration operates in a structure based on differing national terms, and not on uniform international standards.
The re Structure of Cyclopropane
2000
A long-standing controversy regarding the re structure of cyclopropane is resolved by performing high-level quantum chemical calculations and analyzing the experimental rotational constants for C3H6 and C3H4D2 augmented by calculated vibrational corrections. For the latter, a least-squares fit yields the following set of parameters: re (CC) = 1.5030(10) A, re(CH) = 1.0786(10) A, and αe(HCH) = 114.97(10)°, which compare favorably with both the pure computational result obtained at the CCSD(T)/cc-pVQZ level as well as an earlier estimate of the re structure of cyclopropane based on analysis of gas-phase electron diffraction data. Our results are in rather poor agreement with a structure base…
Miniatures from domestic contexts in Iron age Iberia
2015
AbstractThis article reviews a set of miniatures from domestic contexts in Iron Age eastern Iberia, and interprets them in terms of their role in forging social personae. After an introduction to the historical case under consideration, the miniatures are described in terms of their typology and their contexts of provenance are outlined. Though not abundant, they tend to occur in central places in the landscape; specifically, they are often found in houses of the powerful. The vast majority are miniatures of pottery and tools, though some miniature weapons are recorded. We contend that these objects were used as a means of enculturation and for the learning of values and norms. It is no coi…
Suitability of MMGBSA for the selection of correct ligand binding modes from docking results
2019
The estimation of the correct binding mode and affinity of a ligand into a target protein using computational methods is challenging. However, docking can introduce poses from which the correct binding mode could be identified using other methods. Here, we analyzed the reliability of binding energy estimation using the molecular mechanics‐generalized Born surface area (MMGBSA) method without and with energy minimization to identify the likely ligand binding modes within docking results. MMGBSA workflow (a) outperformed docking in recognizing the correct binding modes of androgen receptor ligands and (b) improved the correlation coefficient of computational and experimental results of rescor…