Modeling membrane geometries implicitly in Rosetta

H Woods, JK Leman, J Meiler - Protein Science, 2024 - Wiley Online Library
Interactions between membrane proteins (MPs) and lipid bilayers are critical for many
cellular functions. In the Rosetta molecular modeling suite, the implicit membrane energy …

Ensuring scientific reproducibility in bio-macromolecular modeling via extensive, automated benchmarks

J Koehler Leman, S Lyskov, SM Lewis… - Nature …, 2021 - nature.com
Each year vast international resources are wasted on irreproducible research. The scientific
community has been slow to adopt standard software engineering practices, despite the …

Implicit model to capture electrostatic features of membrane environment

R Samanta, JJ Gray - PLOS Computational Biology, 2024 - journals.plos.org
Membrane protein structure prediction and design are challenging due to the complexity of
capturing the interactions in the lipid layer, such as those arising from electrostatics …