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Multi-scale modeling of HIV-1 proteins

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Multi-scale modeling of HIV-1 proteins

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Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties

Anandamide Hydrolysis in FAAH Reveals a Dual Strategy for Efficient Enzyme-Assisted Amide Bond Cleavage via Nitrogen Inversion

Assessing the potential of atomistic molecular dynamics simulations to probe reversible protein-protein recognition and binding

QMMMW: A wrapper for QM/MM simulations with QUANTUM ESPRESSO and LAMMPS

Multiscale simulations of protein dynamics

Electrostatic-Consistent Coarse-Grained Potentials for Molecular Simulations of Proteins

Computational design of ligand-binding proteins with high affinity and selectivity

All-atom simulations of crowding effects on ubiquitin dynamics

Mapping the Native Conformational Ensemble of Proteins from a Combination of Simulations and Experiments: New Insight into the src-SH3 Domain

Molecular Modeling of Membrane Embedded Proteins