Related papers: Optimized free energies from bidirectional single-…
According to the Jarzynski theorem, equilibrium free energy differences can be calculated from the statistics of work carried out during non-equilibrium transformations. Although exact, this approach can be plagued by large statistical…
The $\epsilon$-expansion of several two-loop self-energy diagrams with different thresholds and one mass are calculated. On-shell results are reduced to multiple binomial sums which values are presented in analytical form.
In this paper, a novel convexification approach for Small-Signal Stability Constraint Optimal Power Flow (SSSC-OPF) has been presented that does not rely on eigenvalue analysis. The proposed methodology is based on the sufficient condition…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
We study Monte Carlo calculations of the effective potential for a scalar field theory using three techniques. One of these is a new method proposed and tested for the first time. In each case we extract the renormalised quantities of the…
High penetration of renewable energy sources and the increasing share of stochastic loads require the explicit representation of uncertainty in tools such as the optimal power flow (OPF). Current approaches follow either a linearized…
Inspired by thermodynamic integration, we propose a method for the calculation of time-independent free energy profiles from history-dependent biased simulations via Mean Force Integration (MFI). MFI circumvents the need for computing the…
Cryo-electron microscopy (cryo-EM) extracts single-particle density projections of individual biomolecules. Although cryo-EM is widely used for 3D reconstruction, due to its single-particle nature, it has the potential to provide…
We study the bispectrum in the Effective Field Theory of Large Scale Structure, consistently accounting for the effects of short-scale dynamics. We begin by proving that, as long as the theory is perturbative, it can be formulated to…
Predicting the binding affinity between small molecules and target macromolecules while combining both speed and accuracy, is a cornerstone of modern computational drug discovery which is critical for accelerating therapeutic development.…
We present convergence results for an adaptive algorithm to compute free energies, namely the adaptive biasing force (ABF) method. The free energy is the effective potential associated to a so-called reaction coordinate (RC). Computing free…
Single-molecule force spectroscopy experiments, as well as a number of other physical systems, are governed by thermally activated transitions out of a metastable state under the action of a steadily increasing external force. The main…
Dynamic force spectroscopy of single molecules is described by a model which predicts a distribution of rupture forces, the corresponding mean rupture force and variance, all amenable to experimental tests. The distribution has a pronounced…
We introduce a simple enhanced sampling approach for the calculation of free energy differences and barriers along a one-dimensional reaction coordinate. First, a small number of short nonequilibrium simulations are carried out along the…
We present a new algorithm for estimating the Personalized PageRank (PPR) between a source and target node on undirected graphs, with sublinear running-time guarantees over the worst-case choice of source and target nodes. Our work builds…
An asymptotic analysis of the energy functional of a fiber-reinforced composite beam with a periodic microstructure in its cross section is performed. From this analysis the asymptotically exact energy as well as the 1-D beam theory of…
We explore the recently introduced $\eta$-ensemble approach to compute the free energy directly from \emph{ab initio} path integral Monte Carlo (PIMC) simulations [T.~Dornheim \emph{et al.}, arXiv:2407.01044] and apply it to the archetypal…
Quantum-mechanical analysis based on an exact sum rule is used to extract an semiclassical angle-dependent energy function for transition metal ions in biomolecules. The angular dependence is simple but different from existing classical…
As a common practice, the direction of natural gas flow in every pipeline is determined ex-ante for simplification purposes, and treated as a given parameter within the scheduling problem. However, in integrated gas and electric power…
Modern developments in microscopy and image processing are revolutionising areas of physics, chemistry, and biology as nanoscale objects can be tracked with unprecedented accuracy. However, the price paid for having a direct visualisation…