Explicit solvent molecular dynamics free energy perturbation simulations were performed to
predict absolute solvation free energies of 239 diverse small molecules. We use OPLS2. 0 …

Classical molecular dynamics (MD) simulations based on atomistic models are increasingly
used to study a wide range of biological systems. A prerequisite for meaningful results from …

This article reports on the calibration and validation of a new GROMOS-compatible
parameter set 2016H66 for small organic molecules in the condensed phase. The …

Many limitations of current computer-aided drug design arise from the difficulty of reliably
predicting the binding affinity of a small molecule to a biological target. There is thus a strong …

Computational techniques see widespread use in pharmaceutical drug discovery, but
typically prove unreliable in predicting trends in protein-ligand binding. Alchemical free …

The discovery paradigm of drugs is rapidly growing due to advances in machine learning
(ML) and artificial intelligence (AI). This review covers myriad faces of AI and ML in drug …

Rapid and quantitative detection of paraquat is crucial because of its high toxicity. Here, we
developed an ultrasensitive time-resolved fluorescence immunochromatographic assay …

Accurate electrostatic descriptions of aqueous solvent are critical for simulation studies of
biomolecules, but the computational cost of explicit treatment of solvent is very high. A …

Hydrogen bonding is an interaction of great importance in drug discovery and development
as it may significantly affect chemical and biological processes including the interaction of …

Due to the higher computational cost relative to pure molecular mechanical (MM)
simulations, hybrid quantum mechanical/molecular mechanical (QM/MM) free energy …