There is great need for stand-alone luminescence-based chemosensors that exemplify
selectivity, sensitivity, and applicability and that overcome the challenges that arise from …

Charged and polar groups, through forming ion pairs, hydrogen bonds, and other less
specific electrostatic interactions, impart important properties to proteins. Modulation of the …

Abstract The Adaptive Poisson–Boltzmann Solver (APBS) software was developed to solve
the equations of continuum electrostatics for large biomolecular assemblages that have …

Realistic modeling of biomolecular systems requires an accurate treatment of electrostatics,
including electronic polarization. Due to recent advances in physical models, simulation …

This work provides a curated database of experimental and calculated hydration free
energies for small neutral molecules in water, along with molecular structures, input files …

Quantitative prediction of physical properties of liquids is important for many applications.
Computational methods based on either explicit or implicit solvent models can be used to …

In recent years, significant progress has been made in the development of machine learning
potentials (MLPs) for atomistic simulations with applications in many fields from chemistry to …

Modern simulation and modeling approaches to investigation of biomolecular structure and
function rely heavily on a variety of methods—water models—to approximate the influence …

Peptide sequences are known to recognize and bind different nanomaterial surfaces, which
has resulted in the screening and identification of hundreds of peptides with the ability to …

Classical potentials based on isotropic and additive atomic charges have been widely used
to model molecules in computers for the past few decades. The crude approximations in the …