Validation of AMBER/GAFF for relative free energy calculations
We computed relative binding free energies using GPU accelerated Thermodynamic
Integration (GPU-TI) on a dataset originally assembled by Schrödinger, Inc.. Using their GPU …
Integration (GPU-TI) on a dataset originally assembled by Schrödinger, Inc.. Using their GPU …
[PDF][PDF] Validation of AMBER/GAFF for Relative Free Energy Calculations
LF Songa, TS Leeb, DMY Chun-Zhua, KM Merz Jr - scholar.archive.org
With renewed interest in free energy methods in contemporary structure-based drug design
there is a pressing need to validate against multiple targets and force fields to assess the …
there is a pressing need to validate against multiple targets and force fields to assess the …
Validation of AMBER/GAFF for Relative Free Energy Calculations
L Song, T Lee, C Zhu, DM York, KM Merz Jr - 2019 - europepmc.org
We computed relative binding free energies using GPU accelerated Thermodynamic
Integration (GPU-TI) on a dataset originally assembled by Schrödinger, Inc.. Using their GPU …
Integration (GPU-TI) on a dataset originally assembled by Schrödinger, Inc.. Using their GPU …
[PDF][PDF] Validation of AMBER/GAFF for Relative Free Energy Calculations
LF Songa, TS Leeb, DMY Chun-Zhua, KM Merz Jr - pdfs.semanticscholar.org
With renewed interest in free energy methods in contemporary structure-based drug design
there is a pressing need to validate against multiple targets and force fields to assess the …
there is a pressing need to validate against multiple targets and force fields to assess the …