Presentations

• CHARMM 2024 Dynamics-based rational design of constrained peptides as next generation immune checkpoint inhibitors.
  pdf     odp

• CHARMM  2023 Molecular dynamics simulations of the SARS-CoV-2 spike opening transition.
  pdf     odp

• CHARMM  2022 Computational design of influenza hemagglutinin antigens for a universal vaccine.
  pdf     odp

• CHARMM 2021 Path free energy simulations to understand the mechanism of inhibition of the SARS-CoV2 RNA polymerase by remdesivir.

pdf     odp

• CHARMM 2020 A restrained locally-enhanced sampling method for finding free energy minima.
  pdf     odp

• CHARMM 2019 GPU acceleration of multigrid Poisson-Boltzmann electrostatics.
  pdf     odp

• CHARMM 2018 Biomolecular simulations using a flexible-boundary solvation model.
  pdf     odp

• CHARMM 2017 Refinement of atomic structure of EmrE transporter and design of inhibitors (2019 updated versions).
  pdf     odp

• CHARMM 2016 Free energy profiles and reaction rates from restrained simulations of diffusive processes.

pdf     odp

• CHARMM 2015 Plasticity of the Rab11/Myosin V cargo interface investigated by molecular simulations.
  pdf     odp

• CHARMM 2014 Conformational transitions in large complexes using generalized network models.
  pdf     odp

• CHARMM 2013 Transition paths and free energies for the α-helix β-sheet isomerization in a G-protein fragment.
  pdf     odp

• CHARMM 2012 Simulating conformational transitions with the finite temperature string method.
  pdf     odp

• CHARMM 2010 Computing the Free Energy of a Conformational Transition in Myosin VI Using the String Method.

pdf     odp