James C Gumbart

Parametrization of macrolide antibiotics using the force field toolkit

Anna Pavlova, James C Gumbart, J. Gumbart, 2015, J. Comput. Chem..

Standard binding free energies from computer simulations: What is the best strategy?

Christophe Chipot, Benoît Roux, James C Gumbart, 2013, Journal of chemical theory and computation.

BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations

Haohao Fu, Christophe Chipot, Xueguang Shao, 2018, J. Chem. Inf. Model..

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Duncan Poole, John A. Gunnels, Arvind Ramanathan, 2020, J. Chem. Inf. Model..

A Minimal Membrane Metal Transport System: Dynamics and Energetics of mer Proteins

Peng Lian, Jeremy C. Smith, Jeremy C Smith, 2019, J. Comput. Chem..

Efficient determination of protein-protein standard binding free energies from first principles.

Christophe Chipot, Benoît Roux, James C Gumbart, 2013, Journal of chemical theory and computation.

Living on the edge: Simulations of bacterial outer-membrane proteins.

James C Gumbart, Hyea Hwang, Anna Pavlova, 2016, Biochimica et biophysica acta.

Architecture and assembly of the Gram‐positive cell wall

Benoît Roux, Grant J Jensen, Morgan Beeby, 2013, Molecular microbiology.