Alan M. Grossfield

Physical Basis Of pKa Shift For Ionizable Lipids In An LNP-like Environment

This study calculates the pKa shift of ionizable lipids in LNP-like environments using molecular dynamics simulations to understand how lipid composition affects charge state transitions.

Ultrafast X-Rays Capture Retinal Traversing Conical Intersection in Rhodopsin

This study uses ultrafast X-ray scattering to observe retinal cis-trans isomerization in rhodopsin, revealing how cofactor dynamics drive activation without crystal lattice constraints.

Reparameterization of the Amber RNA Force Field Non-Bonded Terms

This paper improves RNA force field parameters by fitting them to quantum mechanics data, enhancing stability of native structures and conformational preferences.

Theoretical estimate of the effective pKa of titratable lipids using continuum electrostatics

The paper develops a continuum electrostatics model to predict the effective pKa of ionizable lipids in lipid bilayers, showing how it shifts with salt concentration and membrane composition.

A simple theory to explain super-additivity of highly similar drug combinations

The paper presents a thermodynamic model explaining super-additivity in similar drug combinations, with implications for cysteine-derived compounds and opioid withdrawal treatment.

Essential Considerations for Free Energy Calculations of RNA-Small Molecule Complexes: Lessons from Theophylline-Binding RNA Aptamer

This study evaluates free energy calculations for RNA-small molecule complexes, finding that Mg2+ placement and buffer conditions significantly affect binding affinity predictions.