Vibrational spectroscopy is an essential tool in chemical analyses, biological assays, and
studies of functional materials. Over the past decade, various coherent nonlinear vibrational …

With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …

Molecular mechanics/Poisson–Boltzmann (Generalized-Born) surface area is one of the
most popular methods to estimate binding free energies. This method has been proven to …

AmberTools | Journal of Chemical Information and Modeling ACS ACS Publications C&EN CAS
Find my institution Log In Journal of Chemical Information and Modeling ACS Publications …

An ideal therapeutic anti-SARS-CoV-2 antibody would resist viral escape,–, have activity
against diverse sarbecoviruses,,–, and be highly protective through viral neutralization,,–and …

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has evolved variants with
substitutions in the spike receptor-binding domain (RBD) that affect its affinity for angiotensin …

Drugs targeting the μ-opioid receptor (μOR) are the most effective analgesics available but
are also associated with fatal respiratory depression through a pathway that remains …

Two-photon absorption (TPA) fluorescence imaging holds great promise in diagnostics and
biomedicine owing to its unparalleled spatiotemporal resolution. However, the adaptability …

We extend the modular AMBER lipid force field to include anionic lipids, polyunsaturated
fatty acid (PUFA) lipids, and sphingomyelin, allowing the simulation of realistic cell …

Molecular dynamics (MD) simulations have become increasingly popular in studying the
motions and functions of biomolecules. The accuracy of the simulation, however, is highly …