These can also be viewed in 3D alongside your target active molecule allowing you to gain full understanding of how your molecules interact with the protein. Screen small libraries of compounds looking for a backup series with more structural diversityĮvery alignment is scored and ranked so you can see the highest scoring compounds with the most similar activity and properties at the top of the list.Optimize the design of a focused library for synthesis or initial screening.Prioritize syntheses and reduce time by avoiding making dead-end or uninformative compounds.Perfect the design of new lead compounds, exploring a range of lead optimization ideas.Increase their understanding of where and how their lead molecules bind to their protein targets.FieldAlign enables Computational Chemists to: Given the 3D structure of an active molecule and a series of 2D compounds (pasted or imported from your favorite drawing package), FieldAlign will compare the molecules’ Fields to generate the best 3D alignment for your compounds. Parallelization of the LUCITA CI moduleįieldAlign is a powerful design and 3D Structure Activity Relationship (SAR) tool for Computational and Medicinal Chemists that shows where active compounds are similar and how they differ.New parallelization of the MOLTRA module with reduced I/O.Addition of the latest Dyall basis sets and more non-relativistic basis sets to the basis library.Implementation of several new density functionals.Possibility to include the Gaunt interaction in HF calculations.Relativistic Green's function (propagator) module RELADC for the calculation of ionization energies.A one-step exact two-component Hamiltonian (X2C). Parallelization using MPI library calls (MPI should be preinstalled).Full symmetry handling for linear molecules (otherwise up to D2h).Single/Double Ionization energies and spectra at the ADC(3)/ADC(2x) level of theory.Core excitation energies in the static exchange (STEX) approximation.Up to quadratic response properties at the Hartree-Fock and DFT level.2c BSS, the two-step exact two-component Hamiltonian (= DKH(infinity,0)).2c X2C, the one-step exact two-component Hamiltonian.4c spin-free Dirac-Coulomb (scalar relativistic effects only).4c Dirac-Coulomb-Gaunt (includes also spin-other-orbit coupling) (only HF).4c Dirac-Coulomb (includes scalar relativistic effects and spin-own-orbit coupling).expectation values/transition moments KRCI/GOSCI.projection analysis of expectation values.visualization of unperturbed and perturbed densities.linear response functions at imaginary frequencies.KS response with noncollinear spin polarization and full derivative of functionals.2c X2C+AMFI for 2-electron spin-orbit corrections (spin-same orbit/spin other-orbit).intermediate Hamiltonian formalism for Fock-space CCSD.RELADC for correlated calculations of single/double ionization spectra. New features in DIRAC10 (released 10/10/10) The DIRAC program computes molecular properties using relativistic quantum chemical methods. Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations
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