Area of research
Molecular Biology · Genetics
Research interest
Research focused on Molecular dynamics and Binding affinities, with related work in Binding energy, Biasing, Statistical physics. Notable publications include 'The Adaptive Biasing Force Method: Everything You Always Wanted To Know but Were Afraid To Ask', 'Standard Binding Free Energies from Computer Simulations: What Is the Best Strategy?', and 'Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds'.
A Rigorous Framework for Calculating Protein–Protein Binding Affinities in Membranes
Comprehensive structure and functional adaptations of the yeast nuclear pore complex
Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations
Species-agnostic polymeric formulations for inhalable messenger RNA delivery to the lung
The Mechanism of Action of Hepatitis B Virus Capsid Assembly Modulators Can Be Predicted from Binding to Early Assembly Intermediates
Antimicrobial Peptide Mechanism Studied by Scattering-Guided Molecular Dynamics Simulation
When the Dust Has Settled: Calculation of Binding Affinities from First Principles for SARS-CoV-2 Variants with Quantitative Accuracy
Bifunctional Janus Particles as Multivalent Synthetic Nanoparticle Antibodies (SNAbs) for Selective Depletion of Target Cells
β-Barrel proteins tether the outer membrane in many Gram-negative bacteria
Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds
Transitions of Double-Stranded DNA Between the A- and B-Forms
Coarse-Grained Molecular Dynamics Simulations of the Bacterial Cell Wall
Coarse-grained simulations of bacterial cell wall growth reveal that local coordination alone can be sufficient to maintain rod shape
Conformational Changes of the Clamp of the Protein Translocation ATPase SecA
The Adaptive Biasing Force Method: Everything You Always Wanted To Know but Were Afraid To Ask
Escherichia coli Peptidoglycan Structure and Mechanics as Predicted by Atomic-Scale Simulations
Efficient Determination of Protein–Protein Standard Binding Free Energies from First Principles
Structure of the SecY channel during initiation of protein translocation
Generalized scalable multiple copy algorithms for molecular dynamics simulations in NAMD
Architecture and assembly of the <scp>G</scp>ram‐positive cell wall
The mobility of two kinase domains in the <i> <scp>E</scp> scherichia coli </i> chemoreceptor array varies with signalling state
Molecular dynamics simulations of membrane proteins under asymmetric ionic concentrations
Reconciling the Roles of Kinetic and Thermodynamic Factors in Membrane–Protein Insertion
IcmQ in the Type 4b Secretion System Contains an NAD+ Binding Domain
Standard Binding Free Energies from Computer Simulations: What Is the Best Strategy?
Determination of Membrane-Insertion Free Energies by Molecular Dynamics Simulations