Related papers: Flexible framework of computing binding free energ…
Passivity-based control (PBC) for port-Hamiltonian systems provides an intuitive way of achieving stabilization by rendering a system passive with respect to a desired storage function. However, in most instances the control law is obtained…
An energy-based liquid-vapor interface detection method is presented using molecular dynamics (MD) simulations of liquid menisci confined between two parallel plates under equilibrium and evaporation/condensation conditions. This method…
A lower bound is derived on the free energy (per unit volume) of a homogeneous Bose gas at density $\rho$ and temperature $T$. In the dilute regime, i.e., when $a^3\rho \ll 1$, where $a$ denotes the scattering length of the pair-interaction…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
We analyze free energy and specific heat for fermions interacting with gapless bosons at a quantum-critical point (QCP) in a metal. We use the Luttinger-Ward-Eliashberg formula for the free energy in the normal state, which includes…
The binding energies and proton separation energies of nuclides with $Z, N = 30-50$ are investigated, based on the shell model with an uncertainty analysis through statistical methods. Several formulas are used to obtain the binding…
Predicting the binding free energy between antibodies and antigens is a key challenge in structure-aware biomolecular modeling, with direct implications for antibody design. Most existing methods either rely solely on sequence embeddings or…
We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the $GW$ and EOM-CCSD levels. Starting from…
The distribution of molecules between the gas and solid phase during star and planet formation, determines the trajectory of gas and grain surface chemistry, as well as the delivery of elements to nascent planets. This distribution is…
A phenomenological formula based on liquid drop model has been proposed for ground state binding energies of nuclei. The effect due to bunching of single particle levels has been incorporated through a term resembling the one-body…
We develop a methodology for the calculation of surface free energies based on the probability distribution of a wandering interface. Using a simple extension of the NpT sampling, we allow the interface area to randomly probe the available…
The energy functional, the governing partial differential equation(s) (PDE), and the boundary conditions need to be consistent with each other in a modeling system. In electrolyte solution study, people usually use a free energy form of an…
We propose a method to compute free-energy differences from nonadiabatic alchemical transformations using flow-based generative models. The method, nonadiabatic force matching, hinges on estimating the dissipation along an alchemical…
We consider membranes adhered through specific receptor-ligand bonds. Thermal undulations of the membrane induce effective interactions between adhesion sites. We derive an upper bound to the free energy that is independent of interaction…
Several research groups have recently reported {\em ab initio} calculations of the melting properties of metals based on density functional theory, but there have been unexpectedly large disagreements between results obtained by different…
We describe a pairing mean-field theory related to the Hartree-Fock-Bogoliubov approach, and apply it to the dynamics of dissociation of a molecular Bose-Einstein condensate (BEC) into correlated bosonic atom pairs. We also perform the same…
Thermodynamic integration (TI) offers a rigorous method for estimating free-energy differences by integrating over a sequence of interpolating conformational ensembles. However, TI calculations are computationally expensive and typically…
Solvation free energy is an important quantity in Computational Chemistry with a variety of applications, especially in drug discovery and design. The accurate prediction of solvation free energies of small molecules in water is still a…
We investigate the exchange effect between the final atom's bound electrons and those emitted in the allowed $\beta$-decay of the initial nucleus. The electron wave functions are obtained with the Dirac-Hartree-Fock-Slater self-consistent…
Confined hydration and conformational flexibility are some of the challenges encountered for the rational design of selective antagonists of G-protein coupled receptors. We present a set of C3-substituted (-)-stepholidine derivatives as…