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The conceptual simplicity and computational efficiency of the NEO approach will enhance its accessibility and applicability to diverse chemical and biological systems.A measurement of the magnitude of the electric dipole moment of the electron (eEDM) larger than that predicted by the Standard Model (SM) of particle physics is expected to have a huge impact on the search for physics beyond the SM. Polar diatomic molecules containing heavy elements experience enhanced sensitivity to parity (P) and time-reversal (T)-violating phenomena, such as the eEDM and the scalar-pseudoscalar (S-PS) interaction between the nucleons and the electrons, and are thus promising candidates for measurements. The NL-eEDM collaboration is preparing an experiment to measure the eEDM and S-PS interaction in a slow beam of cold BaF molecules [P. Aggarwal et al., Eur. Phys. J. D 72, 197 (2018)]. Accurate knowledge of the electronic structure parameters, Wd and Ws, connecting the eEDM and the S-PS interaction to the measurable energy shifts is crucial for the interpretation of these measurements. In this work, we use the finite field relativistic coupled cluster approach to calculate the Wd and Ws parameters in the ground state of the BaF molecule. Special attention was paid to providing a reliable theoretical uncertainty estimate based on investigations of the basis set, electron correlation, relativistic effects, and geometry. Our recommended values of the two parameters, including conservative uncertainty estimates, are 3.13 ±0.12×1024Hzecm for Wd and 8.29 ± 0.12 kHz for Ws.Expanding the set of stable, accurate, and scalable methods for simulating molecular quantum dynamics is important for accelerating the computational exploration of molecular processes. In this paper, we adapt the signed particles Monte Carlo algorithm for solving the transient Wigner equation to scenarios of chemical interest. This approach was used in the past to study electronic processes in semi-conductors, but to the best of our knowledge, it had never been applied to molecular modeling. We present the algorithm and demonstrate its excellent performance on harmonic and double well potentials for electronic and nuclear systems. We explore the stability of the algorithm, discuss the choice of hyper-parameters, and cautiously speculate that it may be used in quantum molecular dynamics simulations.Escherichia coli adenylate kinase (AK) is composed of CORE domain and two branch domains LID and AMP-binding domain (AMPbd). AK exhibits considerable allostery in a reversible phosphoryl transfer reaction, which is largely attributed to the relative motion of LID and AMPbd with respect to CORE. Such an allosteric conformational change is also evident in the absence of ligands. Recent studies showed that the mutations in branch domains can adjust dynamic allostery and alter the substrate affinity and enzyme activity. In this work, we use all-atom molecular dynamics simulation to study the impacts of mutations in branch domains on AK's dynamic allostery by comparing two double mutants, i.e., LID mutant (Val135Gly, Val142Gly) and AMPbd mutant (Ala37Gly, Ala55Gly), with wild-type. Two mutants undergo considerable conformational fluctuation and exhibit deviation from the initially extended apo state to more compact structures. The LID domain in the LID mutant adjusts its relative position and firmly adheres to CORE. More strikingly, AMPbd mutations affect the relative positions of both the AMPbd domain and remote LID domain. Both domains undergo considerable movement, especially the inherent hinge swing motion of the flexible LID domain. In both mutants, the mutations can enhance the inter-domain interaction. The results about the conformation change of AK in both mutants are in line with the experiment of AK's affinity and activity. As revealed by our findings, the flexibility of branch domains and their inherent motions, especially LID domain, is highly relevant to dynamic allostery in the AK system.Benefitting from the capability of recording scalar (J) couplings and bonding information, 2D J-resolved NMR spectroscopy constitutes an important tool for molecular structure analysis and mixture component identification. Unfortunately, conventional 2D J-resolved experiments generally encounter challenges of insufficient spectral resolution and strong coupling artifacts. In this study, a general NMR approach is exploited to record absorption-mode artifact-free 2D J-resolved spectra. Linsitinib manufacturer This proposal adopts the advanced triple-spin-echo pure shift yielded by chirp excitation element to eliminate J coupling splittings and preserve chemical shifts along the F2 dimension, and it additionally utilizes the echo-train J acquisition to reveal the multiplet structure along the F1 dimension in accelerated experimental acquisition. Thus, it permits one to extract multiplet structure information from crowded spectral regions in one-shot experiments, with considerable resolution advantage resulting from completely decoupling F2 dimension and absorption-mode presentation, thus facilitating analysis on complex samples. More importantly, this method grants the superior performance on suppressing strong coupling artifacts, which have been affirmed by experiments on a series of chemical samples. As a consequence, this proposed method serves as a useful tool for J coupling measurements and multiplet structure analyses on complex samples that contain crowded NMR resonances and strong coupling spin systems, and it may exhibit broad application potentials in fields of physics, chemistry, and medical science, among others.We have extended Slater's transition state concept for the approximation of the difference in total energies of the initial and final states by three orbital energies of initial, final, and half-way Slater's transition states of the system. Numerical validation was performed with the ionization energies for H2O, CO, and pyrrole by calculation using Hartree-Fock (HF) and Kohn-Sham (KS) theories with the B3LYP and LCgau-core-BOP functionals. The present extended method reproduces full ΔSCF very accurately for all occupied orbitals obtained with HF and for valence orbitals obtained with KS. KS core orbitals have some errors due to the self-interaction errors, but the present method significantly improves the core electron binding energies. In its current form, the newly derived theory may not yet be practically useful, but it is simple and conceptually useful for gaining improved understanding of SCF-type orbital theories.