Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

The transport of fluid and ions in nano/molecular confinements is the governing physics of a
myriad of embodiments in nature and technology including human physiology, plants …

Summary Serotonin (5-hydroxytryptamine [5-HT]) 5-HT2-family receptors represent essential
targets for lysergic acid diethylamide (LSD) and all other psychedelic drugs. Although the …

MCPB. py, a python based metal center parameter builder, has been developed to build
force fields for the simulation of metal complexes employing the bonded model approach. It …

Monovalent ions play significant roles in various biological and material systems. Recently,
four new water models (OPC3, OPC, TIP3P-FB, and TIP4P-FB), with significantly improved …

Bisphenol S (4-hydroxyphenyl sulfone, BPS) is increasingly used as a bisphenol A (BPA)
alternative. The global usage of BPS and its analogues (BPSs) resulted in the frequent …

Electron-deficient heavy chalcogen atoms contain Lewis acidic σ-holes which are able to
form attractive supramolecular interactions, known as chalcogen bonding (ChB), with Lewis …

We present the AMBER ff15ipq force field for proteins, the second-generation force field
developed using the Implicitly Polarized Q (IPolQ) scheme for deriving implicitly polarized …

Cryptic pockets, that is, sites on protein targets that only become apparent when drugs bind,
provide a promising alternative to classical binding sites for drug development. Here, we …

We report AMBER force field parameters for biological simulations involving
phosphorylation of serine, threonine, or tyrosine. The initial parameters used RESP fitting for …