Related papers: FMO Study of the Interaction Energy between Human …
The estrogen receptor is a nuclear hormone receptor activated by the natural steroid hormone 17$\beta$-estradiol (E2). Fragment molecular orbital (FMO) calculations were performed which allowed us to obtain the interaction energy…
Estrogen receptors (ERs) are a group of proteins activated by 17$\beta$-estradiol. The endocrine-disrupting chemicals (EDCs) mimic estrogen action by bind directly to the ligand binding domain of ER. From this perspective, ER represent a…
The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary basis set approach to FMO is extended to perform pair interaction energy…
We extend the effective fragment molecular orbital method (EFMO) into treating fragments connected by covalent bonds. The accuracy of EFMO is compared to FMO and conventional ab initio electronic structure methods for polypeptides including…
According to implicit ligand theory, the standard binding free energy is an exponential average of the binding potential of mean force (BPMF), an exponential average of the interaction energy between the ligand apo ensemble and a rigid…
Hydrogen bond (H-bond) covalency has recently been observed in ice and liquid water, while the penetrating molecular orbitals (MOs) in the H-bond region of most typical water dimer system, (H2O)2, have also been discovered. However,…
Sex hormone-binding globulin (SHBG) is a binding protein that regulates availability of steroids hormones in the plasma. Although best known as steroid carrier, studies have associated SHBG in modulating behavioral aspects related to sexual…
In a previous work regarding the interaction of two $\rho(770)$ resonances, the $f_2(1270)$ ($J^{PC}=2^{++}$) resonance was obtained dynamically as a two-$\rho$ molecule with a very strong binding energy, 135~MeV per $\rho$ particle. In the…
A recently implemented relativistic four-component configuration interaction approach to study ${\cal{P}}$- and ${\cal{T}}$-odd interaction constants in atoms and molecules is employed to determine the electron electric dipole moment…
Classes of two-nucleon ($2N$) contact interactions are developed in configuration space at leading order (LO), next-to-leading order (NLO), and next-to-next-to-next-to-leading order (N3LO) by fitting the experimental singlet $np$ scattering…
Hybridized molecule/metal interfaces are ubiquitous in molecular and organic devices. The energy level alignment (ELA) of frontier molecular levels relative to the metal Fermi level (EF) is critical to the conductance and functionality of…
As part of a program to develop compounds with potential to treat cocaine abuse, eleven (+/-)-threo-methylphenidate (TMP; Ritalin) derivatives were synthesized and tested in rat striatal tissue preparations for inhibitory potency against…
Molecular interactions are key to many chemical and biological processes like protein function. In many signaling processes they occur in sub-cellular areas displaying nanoscale organizations and involving molecular assemblies. The…
We investigate the effective interaction between Cooper-pair molecules in the st rong-coupling BEC regime of a superfluid Fermi gas with a Feshbach resonance. Our work uses a path integral formulation and a renormalization group (RG) analy…
In this letter we study the interaction energy in a mixture of Bose and Fermi superfluids realized in recent cold atom experiment. On the Bose-Einstein-condensate (BEC) side of a Feshbach resonance between fermionic atoms, this interaction…
The formation/binding energetics and length scales associated with the interaction between He atoms and grain boundaries in BCC alpha-Fe was explored. Ten different low Sigma grain boundaries from the <100> and <110> symmetric tilt grain…
Data from the inelastic scattering of electrons, and of intermediate energy protons and pions leading to ``stretched'' configuration 4- states near 19 MeV excitation in 16O as well as from charge exchange (p,n) scattering to an isobaric…
First-principles calculations are performed to investigate the interaction of physisorbed small molecules, including CO, H2, H2O, NH3, NO, NO2, and O2, with phosphorene, and their energetics, charge transfer, and magnetic moment are…
Interface engineering in complex oxide heterostructures has developed into a flourishing field as various intriguing physical phenomena can be demonstrated which are otherwise absent in their constituent bulk compounds. Here we present…
The potential energy surface (PES) describing the interactions between $\mathrm{Li_{2}(^{1}\Sigma_{u}^{+})}$ and $\mathrm{^{4}He}$ and an extensive study of the energies and structures of a set of small clusters, $\mathrm{Li_{2}(He)_{n}}$,…