Medium-sized molecules have attracted significant attention as new chemical modalities. In this study, we compared the performances of three methods 3D structure generation for medium-sized using free and commercial software. The benchmark dataset consisted 2131 protein-binding ligands with molecular weights greater than 600, which were selected from Protein Data Bank (PDB). When selecting smal...

Accurate and rapid calculation of protein-small molecule interaction free energies is critical for computational drug discovery. Because the large chemical space spanned by drug-like molecules, ...

We present a concise review of the recent theoretical progress concerning the standard model calculation of the inclusive radiative B̄ → Xsγ decay. Particular attention is thereby devoted to the calculations of the next-to-next-to-leading order fixed-order O(αs) contributions, non-local O(αsΛ/mb) power corrections, and logarithmic-enhanced O(αs) cut-effects to the decay rate. The current status ...

The equations of motion for a massive spin2 Rarita-Schwinger field in a finite-range, central, Lorentz scalar potential are developed. It is shown that the resulting density may not be everywhere positive definite.

Delay faults are an increasingly important test challenge. Traditional open and bridge fault models are incomplete because only the functional fault or a subset of delay fault are modeled. In this paper, we propose a circuit level model for resistive open and bridge faults. All possible fault behaviors are illustrated and a general resistive bridge delay calculation method is proposed. The new ...

Bacteria in a biofilm colony have the capacity to monitor the size and growth conditions for the colony and modify their phenotypical behaviour to optimise attacks, defence, migration, etc. The quorum sensing systems controlling this involve production and sensing of diffusive signal molecules. Frequently, quorum sensing systems carry a positive feedback loop which produces a switch at a thresh...

The authors present quantum scattering calculations of rate coefficients for the spin-orbit relaxation of F(2P1/2) atoms in a gas of H2 molecules and Cl(2P1/2) atoms in a gas of H2 and D2 molecules. Their calculation of the thermally averaged rate coefficient for the electronic relaxation of chlorine in H2 agrees very well with an experimental measurement at room temperature. It is found that t...