Altman M.D. – TechConnect Briefs

A Curved Panel Integration Technique for Molecular Surfaces

Bardhan J.P., Altman M.D., Lippow S.M., Tidor B., White J.K., Massachusetts Institute of Technology, US

A key step in computational drug design is the calculation of binding free energies between drug candidates and their target; one important component of these binding free energies is the van der Waals interactions that [...]

Biomolecule Electrostatic Optimization with an Implicit Hessian

Bardhan J.P., Lee J-H., Altman M.D., Leyffer S., Benson S., Tidor B., White J.K., Massachusetts Institute of Technology, US

Computational rational drug design is the application of computer simulation techniques to improve screening processes for new drugs or to design them de novo. The goal is to identify molecules that have high affinity and [...]

Fast Methods for Biomolecule Charge Optimization

Bardhan J.P., Lee J-H., Kuo S.S., Altman M.D., Tidor B., White J.K., Massachusetts Institute of Technology, US

We report a Hessian-implicit optimization method for linearly constrained quadratic programs. Our research focuses on the energetics of protein-protein interactions, and this method was developed to quickly solve the charge optimization problem: given a ligand [...]