9 results on '"P. Simmerling"'
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2. k‑Means NANI: An Improved Clustering Algorithm for Molecular Dynamics Simulations.
3. Exact Analytical Algorithm for the Solvent-Accessible Surface Area and Derivatives in Implicit Solvent Molecular Simulations on GPUs.
4. Rapid Rescoring and Refinement of Ligand–Receptor Complexes Using Replica Exchange Molecular Dynamics with a Monte Carlo Pose Reservoir.
5. Exploring the Transferability of Replica Exchange Structure Reservoirs to Accelerate Generation of Ensembles for Alternate Hamiltonians or Protein Mutations.
6. Accelerating the Ensemble Convergence of RNA Hairpin Simulations with a Replica Exchange Structure Reservoir.
7. Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies.
8. Exploring Protocols to Build Reservoirs to Accelerate Temperature Replica Exchange MD Simulations.
9. Fast Implementation of the Nudged Elastic Band Method in AMBER.
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