M. L. Mugnai

Sizes, conformational fluctuations, and SAXS profiles for Intrinsically Disordered Proteins

This paper develops a transferable model to predict biophysical properties of IDPs, showing agreement with experimental data on size, conformation, and SAXS profiles.

Sequence Determines the Switch in the Fibril Forming Regions in the Low-Complexity FUS Protein and Its Variants

The paper shows that sequence determines the fibril-forming structure in FUS-LC and its variants, with core-1 forming more readily than core-2.

On the emergence of orientational order in folded proteins with implications for allostery

The paper shows that folded proteins exhibit orientational order through nematic droplets, which may enable allosteric function by resisting mechanical stress in some regions while allowing flexibility in others.

Molecular Transfer Model for pH effects on Intrinsically Disordered Proteins: Theory and Applications

The paper develops a theoretical method to study pH effects on intrinsically disordered proteins using a molecular transfer model and mean-field approximation.

Role of Long-range Allosteric Communication in Determining the Stability and Disassembly of SARS-COV-2 in Complex with ACE2

This study uses computational methods to analyze how long-range allosteric communication affects the stability and disassembly of SARS-CoV-2 RBD-ACE2 complexes.

Effects of Gold Nanoparticles on the Stepping Trajectories of Kinesin

This paper investigates how gold nanoparticles affect kinesin stepping trajectories and finds that they can exaggerate rightward bias and fail to track the stepping head accurately.

Step-wise Hydration of Magnesium by Four Water Molecules Precedes Phosphate Release in a Myosin Motor

This paper uses molecular dynamics simulations to show that step-wise hydration of Mg2+ by four water molecules precedes phosphate release in myosin VI, revealing a general mechanism for Pi release in ATPases and GTPases.

Processivity and Velocity for Motors Stepping on Periodic Tracks

The paper develops a theoretical framework to model molecular motor movement, including alternative stepping mechanisms, and applies it to myosin VI to predict motility features and energy consumption.

Sequence effects on size, shape, and structural heterogeneity in Intrinsically Disordered Proteins

This study uses simulations to analyze how sequence and length affect the structural properties of intrinsically disordered proteins, showing sequence-dependent conformational heterogeneity despite polymer-like scaling behavior.

Dynamics of Allosteric Transitions in Dynein

This study uses simulations to show how ATP binding and linker domain dynamics drive allosteric transitions in dynein, enabling its motility.