https://www.selleckchem.com/products/idasanutlin-rg-7388.html The main shortcoming of time-dependent density functional theory (TDDFT) regarding its use for nonadiabatic molecular dynamics (NAMD) is its incapability to describe conical intersections involving the ground state. To overcome this problem, we combine Fermi smearing (FS) DFT with a fractional-occupation variant of the Tamm-Dancoff approximation (TDA) of TDDFT in the generalized gradient approximation. The resulting method (which we denote as FS-TDA) gives access to ground- and excited-state energies, gradients, and nonadiabatic coupling vectors, which are physically correct even in the vicinity of S1-S0 conical intersections. This is shown for azobenzene, a widely used photoswitch, via single point calculations and NAMD simulations of its cis-trans photoisomerization. We conclude that FS-TDA may be used as an efficient alternative to investigate these processes.Self-guided molecular/Langevin dynamics (SGMD/SGLD) simulation methods were developed to enhance conformational sampling through promoting low frequency motion of molecular systems and have been successfully applied in many simulation studies. Quantitative understanding of conformational distribution in SGLD has been achieved by separating microscopic properties according to frequency. However, a missing link between the guiding factors and conformational distributions makes it highly empirical and system dependent when choosing the values of the guiding parameters. Based on the understanding that molecular interactions are the source of energy barriers and diffusion friction, this work reformulates the equation of the low frequency motion to resemble Langevin dynamics. This reformulation leads to new forms of guiding forces and establishes a relation between the guiding factors and conformational distributions. We call simulations with these new guiding forces the generalized self-guided molecular/Langevin dynamics (SGMDg/SGLDg). In addition, we