the use of appropriate level of theories for studying weak interactions such as 8-8 stackinginteractions of aromatic molecules has been an important aspect, since the high level methods havelimitations for application to large molecules. the differences in the stacking energies of variousaromatic molecular structures are found significant. it is also very important for identifying the mostfavor...

The theory of optimal control together with that of transient probe absorption spectroscopy are applied for control and detection of molecular wave packet dynamics in the weak response regime. We obtain a globally optimal pump–dump control field which drives the initial state to the predefined target, focused at the inner-turning point region of the electronic ground state potential. As for the...

The probability distribution of isomeric conformations in poly(dimethylsi1oxane) has been investigated both by conformational energy considerations and by molecular dynamics simulations. A comparatively smooth distribution of isomeric states is obtained from both approaches. The molecular dynamics trajectory of a simulated dimethylsiloxane oligomer of eight units is used as a reliable and reali...

MOTIVATION The limited success rate of protein-protein docking procedures is generally attributed to structure differences between the bound and unbound states of the molecules. Herein we analyze a large dataset of protein-protein docking results and identify additional parameters that affect the performance of docking procedures. RESULTS We find that the distinction between nearly correct mo...

Control of flavonoid derivatives inhibitors release through the inhibition of neuraminidase has been identified as a potential target for the treatment of H1N1 influenza disease. We have employed molecular dynamics simulation techniques to optimize the 2009 H1N1 influenza neuraminidase X-ray crystal structure. Molecular docking of the compounds revealed the possible binding mode. Our molecular ...

Human crowds often bear a striking resemblance to interacting particle systems, and this has prompted many researchers to describe pedestrian dynamics in terms of interaction forces and potential energies. The correct quantitative form of this interaction, however, has remained an open question. Here, we introduce a novel statistical-mechanical approach to directly measure the interaction energ...

Using integrated in-silico computational techniques, including homology modeling, structure-based and pharmacophore-based virtual screening, molecular dynamic simulations, per-residue energy decomposition analysis and atom-based 3D-QSAR analysis, we proposed ten novel compounds as potential CCR5-dependent HIV-1 entry inhibitors. Via validated docking calculations, binding free energies revealed...

An improved method is presented for determining the weak angle γ of the unitarity triangle using decay rates for B+ → Kπ,B+ → K+K̄0 and B+ → π+η (or B0 → Kπ and Bs → Kπ), their CP-conjugate modes and the CP-averaged rate for B → π±π0. Using SU(3) symmetry, the annihilation (color-suppressed) contribution in B+(B0) → Kπ decays is subtracted away. Electroweak penguin effects are included in a mode...

This paper examines the mutual relationship between the communication richness of media used for conducting organizational communication and organizational culture. The richness of the media influences how well the organization might maintain its culture. On the other hand, a strong organizational culture allows a more effective use of the media by providing members with some of the necessary c...