Bruce Tidor

TL;DR: Crystal structure analyses of four potent inhibitors revealed that carbonyl groups of the new P2 moieties promoting extensive hydrogen bond interactions with the invariant Asp29 residue of the protease can be utilized to design new PIs with enhanced enzyme inhibitory and antiviral potencies.

TL;DR: Charge-neutralized variants of Sso7d that maintain high thermal stability and evolutionary adaptation of binders to differentially charged epitopes on mouse serum albumin and human epidermal growth factor receptor are reported.

TL;DR: A set of calculations are presented that compare the accuracy of approximate, planar-triangle-based discretizations and exact, curved-element-based simulations of surface-generalized-Born (sGB), surface-continuum van der Waals (scvdW), and boundary-element method (BEM) electrostatics problems and demonstrate that the methods for approximate integration on an exact geometry are far more accurate than exact Integration on an approximate geometry.

TL;DR: A new method employing dead-end elimination to place water molecules within a binding site, bridging interactions between protein and ligand, and improves a number of otherwise poor energetic predictions.

TL;DR: Electrostatic effects play the dominant role in favoring dimerization of HbS compared with HbA; van der Waals interactions make a negligible contribution to the difference.