Twelve undescribed abietane-type diterpenoids, along with ten known analogues were
isolated from the twigs and leaves of Torreya grandis var. merrillii Hu. Their structures were …

An approach to a straightforward reparametrization of the general AMBER force field (GAFF)
for small organic solutes and druglike compounds is presented. The parametrization is …

In this study, we propose newly derived parameters for phosphate ions in the context of the
GROMOS force field parameter sets. The non‐bonded parameters used up to now lead to a …

Background Fibroblast growth factor receptor 3 is known as a favorable aim in vast range of
cancers, particularly in bladder cancer treatment. Pharmacophore and QSAR modeling …

Implicit solvation methods such as MM-GBSA, when applied to evaluating protein/ligand
binding free energies, are widely believed to be accurate only for the estimation of relative …

Force-field development has undergone a revolution in the past decade with the
proliferation of quantum chemistry based parametrizations and the introduction of machine …

Derivative synthesis has been a crucial method for altering the effects of already-approved
medications, especially to lessen adverse effects and enhance results. Making use of this …

PIM1, is a serine/threonine proto-oncogene kinase, involved in many biological functions,
including cell survival, proliferation, and differentiation, thus play a key role in oncogenesis …

Staphylococcus aureus has developed resistance to antimicrobials since their first use. The
S. aureus major facilitator superfamily (MFS) efflux pump Tet (K) contributes to resistance to …

The recently developed Charge Model 5 (CM5) is tested for its utility in condensed-phase
simulations. The CM5 approach, which derives partial atomic charges from Hirshfeld …