Paul Labute
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View article: AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation Pathways
AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation Pathways Open
We develop a framework for the design of optimized alchemical transformation pathways in free energy simulations using nonlinear mixing and a new functional form for so-called "softcore" potentials. We describe the implementation and testi…
View article: Structure-based charge calculations for predicting isoelectric point, viscosity, clearance, and profiling antibody therapeutics
Structure-based charge calculations for predicting isoelectric point, viscosity, clearance, and profiling antibody therapeutics Open
The effect of hydrophobicity on antibody aggregation is well understood, and it has been shown that charge calculations can be useful for high-concentration viscosity and pharmacokinetic (PK) clearance predictions. In this work, structure-…