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Solid state physics

Incorporation of Noncanonical Amino Acids into Rosetta and Use in Computational Protein-Peptide Interface Design

P. Douglas Renfrew, Eun Jung Choi, Richard Bonneau, Brian Kuhlman

On the Structure and Function of the Phytoene Desaturase CRTI from Pantoea ananatis, a Membrane-Peripheral and FAD-Dependent Oxidase/Isomerase

Patrick Schaub, Qiuju Yu, [ ... ], Peter Beyer

Structure of Apo- and Monometalated Forms of NDM-1—A Highly Potent Carbapenem-Hydrolyzing Metallo-β-Lactamase

Youngchang Kim, Christine Tesar, [ ... ], Andrzej Joachimiak

Structure of the Arginine Methyltransferase PRMT5-MEP50 Reveals a Mechanism for Substrate Specificity

Meng-Chiao Ho, Carola Wilczek, [ ... ], David Shechter

Identification of the Rheumatoid Arthritis Shared Epitope Binding Site on Calreticulin

Song Ling, Andrew Cheng, [ ... ], Joseph Holoshitz

Carotenoid Crystal Formation in Arabidopsis and Carrot Roots Caused by Increased Phytoene Synthase Protein Levels

Dirk Maass, Jacobo Arango, [ ... ], Ralf Welsch

Structure of the BTB Domain of Keap1 and Its Interaction with the Triterpenoid Antagonist CDDO

Anne Cleasby, Jeff Yon, [ ... ], Thomas G. Davies

Structure of the Catalytic Domain of EZH2 Reveals Conformational Plasticity in Cofactor and Substrate Binding Sites and Explains Oncogenic Mutations

Hong Wu, Hong Zeng, [ ... ], Matthieu Schapira

In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation

M. Iqbal Choudhary, Muniza Shaikh, Atia- tul-Wahab, Atta- ur-Rahman

Medium Chain Fatty Acids Are Selective Peroxisome Proliferator Activated Receptor (PPAR) γ Activators and Pan-PPAR Partial Agonists

Marcelo Vizoná Liberato, Alessandro S. Nascimento, [ ... ], Igor Polikarpov

Applying Physics-Based Scoring to Calculate Free Energies of Binding for Single Amino Acid Mutations in Protein-Protein Complexes

Hege Beard, Anuradha Cholleti, [ ... ], Kathryn A. Loving

Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening

Lieyang Chen, Anthony Cruz, [ ... ], Tom Kurtzman

Differential Sensitivity of ERBB2 Kinase Domain Mutations towards Lapatinib

Rama Krishna Kancha, Nikolas von Bubnoff, [ ... ], Justus Duyster

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