Making sense of the past: hyperstability of ancestral thioredoxins explained by free energy simulations

pmx Webserver: A User Friendly Interface for Alchemistry

(2017) Vytautas Gapsys et al.   Journal of Chemical Information and Modeling

Structural variability of E. coli thioredoxin captured in the crystal structures of single-point mutants

(2017) Martín E. Noguera et al.   Scientific Reports

Engineering ancestral protein hyperstability

(2016) M. L. Romero-Romero et al.   BIOCHEMICAL JOURNAL

The E. coli thioredoxin folding mechanism: The key role of the C-terminal helix

(2015) Diego S. Vazquez et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Enantioselective oxidation of galactitol 1-phosphate by galactitol-1-phosphate 5-dehydrogenase fromEscherichia coli

(2015) Rocío Benavente et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

pmx: Automated protein structure and topology generation for alchemical perturbations

(2014) Vytautas Gapsys et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Mutational Studies on Resurrected Ancestral Proteins Reveal Conservation of Site-Specific Amino Acid Preferences throughout Evolutionary History

(2014) Valeria A. Risso et al.   MOLECULAR BIOLOGY AND EVOLUTION

Conservation of Protein Structure over Four Billion Years

(2013) Alvaro Ingles-Prieto et al.   STRUCTURE

MM-ISMSA: An Ultrafast and Accurate Scoring Function for Protein–Protein Docking

(2012) Javier Klett et al.   Journal of Chemical Theory and Computation

PSICOV: precise structural contact prediction using sparse inverse covariance estimation on large multiple sequence alignments

(2011) David T. Jones et al.   BIOINFORMATICS

Single-molecule paleoenzymology probes the chemistry of resurrected enzymes

(2011) Raul Perez-Jimenez et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Protein Thermostability Calculations Using Alchemical Free Energy Simulations

(2010) Daniel Seeliger et al.   BIOPHYSICAL JOURNAL

Noncovalent Interactions Involving Histidine: The Effect of Charge on π−π Stacking and T-Shaped Interactions with the DNA Nucleobases

(2009) Cassandra D. M. Churchill et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accuracy and convergence of free energy differences calculated from nonequilibrium switching processes

(2008) Maik Goette et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY