Chemistry the central of Science Combination physics ,biology and mathematics economics also . When Computer science hard core Mathematics added to it ,it is named as computational In fact , Quantum Physicist has created this field make relation strong between physical sciences Theoretical inorganic chemistry subfield where Mathematical methods are combined with fundamental laws study process c...

Every year, the Israel Journal of Chemistry publishes special “Rosarium Philosophorum” – a unique issue that aims to curate recollections, perspectives, and visions thought-leaders in particular field. Such challenge seems ambitious at first glance: how can one possibly portray enormity field Computational Chemistry, trying encompass both its depth breadth? As we wrote authors start this proces...

Figure 1. Process chart of feedback-driven hit generation. A random selection of molecules from the database initiates a cycle containing an assay, a learning and prediction step, and a selection of a new subset from the database. In case of an experimental in vitro assay, the selected compounds have to be synthesised. An in silico screening process avoids the rate-limiting step of chemical syn...

An account is given of experience gained in implementing computational chemistry application software, including quantum chemistry and macromolecular refinement codes, on distributed memory parallel processors. In quantum chemistry we consider the coarse-grained implementation of Gaussian integral and derivative integral evaluation, the direct-SCF computation of an uncorrelated wavefunction,~th...