Challenges in the modeling of solvent
Speaker:
Alexey Onufriev, Virginia Tech
Date and Time:
Tuesday, June 5, 2018 - 12:00pm to 12:30pm
Location:
Fields Institute, Room 230
Abstract:
In drug design efforts that rely on atomistic molecular structures, the treatment of solvent effects becomes paramount. Both accuracy and speed are key considerations. Two commonly used approaches to describing solvent effects are the explicit and the implicit solvation; the former treats every water molecule individually, while in the latter the solvent is represented as a structureless continuum. I will discuss some of the challenges in this field, and possible approaches to them.