Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-020-00367-1
Abstract: Many molecular simulation methods use force fields to help model and simulate molecules and their behavior in various environments. Force fields are sets of functions and parameters used to calculate the potential energy of a… read more here.
Keywords: small molecule; force; force fields; molecule force ... See more keywords
Improving small molecule virtual screening strategies for the next generation of therapeutics.
Sign Up to like & getrecommendations! Published in 2018 at "Current opinion in chemical biology"
DOI: 10.1016/j.cbpa.2018.06.006
Abstract: The new generation of post-genomic targets, such as protein-protein interactions (PPIs), often require new chemotypes not well represented in current compound libraries. This is one reason for why traditional high throughput screening (HTS) approaches are… read more here.
Keywords: virtual screening; small molecule; generation; molecule virtual ... See more keywords