Shikimate kinase (SK) enzyme is a suitable target for antimicrobial drugs as it present in pathogenic microorganisms and absent mammals. A complete understanding of the functioning this can unveil novel methods to inactivate it. To do this, clear SK performance needed. Previously, chemical step was studied detail, but study longer-term scale simulations still missing. In work, we performed mole...

Canonical quantum correlation observables can be approximated by classical molecular dynamics. In the case of low temperature ab initio dynamics potential energy is based on ground state electron eigenvalue problem and accuracy has been proven to O ( M -1 ), provided first gap sufficiently large compared given ratio nuclei masses. For higher eigenvalues corresponding excited states are required...

This study reports grain boundary (GB) energy calculations for 46 symmetric-tilt GBs in α-iron using molecular mechanics based on an artificial neural network (ANN) potential and compares the results with density functional theory (DFT), embedded atom method (EAM), modified EAM (MEAM). The by ANN are excellent agreement those of DFT (5% average), while MEAM significantly differ from (about 27% ...

Density functional theory calculations on oxygen adsorption over gas phase and faujasite supported Au monomer has been studied using hybrid quantum mechanics∕molecular mechanics method, surface integrated molecular orbital molecular mechanics implemented in GAMESS package. Three different oxidation states of Au (0, +1, +3) and three different adsorption modes viz., top, bridge, and dissociative...

A theoretical study of the nucleation, size, and structure of diamond phase carbon clusters on Si~111! substrates is presented. Molecular mechanics analysis has been utilized to predict energetically and entropically feasible pathways for nucleation of the carbon clusters. Several mechanistic pathways for nucleation of carbon clusters are examined with CH3 and/or C2H2 as the nucleation precurso...