Free energy methods for pharmaceutical drug discovery
, , , , , , , , , , and
Here, we focus on testing and improving force fields for molecular modeling, which see widespread use in diverse areas of computational chemistry and biomolecular simulation. [More…]
I’m very excited to announce that I’m joining the scientific advisory board for OpenEye Scientific Software. We’ve collaborated with OpenEye extensively for many years, including work on the SAMPL series of blind challenges and publishing several papers together. We also use their awesome (and free for academics!) chemistry and modeling toolkits extensively in-house and as the basis for other software we work on such as our new Open Forcefield initiative, so strengthening this relationship makes a lot of sense. [More…]