Surface deformation of mining area caused by subsidence can be divided into three stages: the initial stage, active stage and decline stage. At D-InSAR technology could easily affected incoherence large-gradient deformation, thus leading to failure conventional in monitoring subsidence.In order solve problem, this paper developed a 3D surface prediction method integrating dynamic Boltzmann mode...

INTRODUCTION The molecular mechanics energies combined with the Poisson-Boltzmann or generalized Born and surface area continuum solvation (MM/PBSA and MM/GBSA) methods are popular approaches to estimate the free energy of the binding of small ligands to biological macromolecules. They are typically based on molecular dynamics simulations of the receptor-ligand complex and are therefore interme...

the human blood basal glucose level is a completely controlled range. information on the relationship between culture glucose concentration and changes in the cell's surface area, volume and surface area to volume (s/v) ratio are lacking. cancerous epithelial-like cell lines sw480, sw742 and t-47d were cultured in mediums nourished with 4.7 mm per liter of glucose as the control group and three...

By using different evaluation strategies, we systemically evaluated the performance of Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) and Molecular Mechanics/Poisson-Boltzmann Surface Area (MM/PBSA) methodologies based on more than 1800 protein-ligand crystal structures in the PDBbind database. The results can be summarized as follows: (1) for the one-protein-family/one-binding-lig...

We have applied the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method (J. Srinivasan, T. E. Cheatham, P. Cieplak, P. A. Kollman, and D. A. Case, Journal of the American Chemical Society, 1998, Vol. 120, pp. 9401-9409) to study the interaction of an RNA aptamer with theophylline and its analogs. The MM-PBSA free energy analysis provides a reasonable absolute binding free energy...

Accurate methods of computing the affinity of a small molecule with a protein are needed to speed the discovery of new medications and biological probes. This paper reviews physics-based models of binding, beginning with a summary of the changes in potential energy, solvation energy, and configurational entropy that influence affinity, and a theoretical overview to frame the discussion of speci...

The effects of two water regimes (well-watered condition or drought stress) on root length,root surface area and root volume were tested on two peanut genotypes (the drought-resistantvariety HuaYu 22 (HY22) and the drought-sensitive variety HuaYu 23 (HY23)), measured 101days after sowing. The roots were sampled from the upper (0–40 cm) and deeper (40–100 cm)soil layers. Root diameter was measur...

In this paper, a facile method for preparing sub-micron spherical mesoporous silica by the sol-gel process and cationic surfactant cetyltrimethylammonium bromide (CTAB) as a soft template was reported. Moreover, the effect of surfactant concentration on the specific surface area and the total pore volume was investigated. The specific surface area, pore characteristic, morphology, chemical comp...

In drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accur...

In drug optimisation calculations, the Molecular Mechanics Poisson-Boltzmann Surface Area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accur...