The peptidyl transferase center: a window to the past

MR Tirumalai, M Rivas, Q Tran… - … and Molecular Biology …, 2021 - Am Soc Microbiol
SUMMARY In his 2001 article,“Translation: in retrospect and prospect,” the late Carl Woese
made a prescient observation that there was a need for the then-current view of translation …

Electrostatics as a Guiding Principle in Understanding and Designing Enzymes

JJ Ruiz-Pernía, K Swiderek, J Bertran… - Journal of Chemical …, 2024 - ACS Publications
Enzyme design faces challenges related to the implementation of the basic principles that
govern the catalytic activity in natural enzymes. In this work, we revisit basic electrostatic …

Competing reaction mechanisms of peptide bond formation in water revealed by deep potential molecular dynamics and path sampling

R David, I Tuñón, D Laage - Journal of the American Chemical …, 2024 - ACS Publications
The formation of an amide bond is an essential step in the synthesis of materials and drugs,
and in the assembly of amino acids to form peptides. The mechanism of this reaction has …

Computational optimization of electric fields for improving catalysis of a designed Kemp eliminase

V Vaissier, SC Sharma, K Schaettle, T Zhang… - ACS …, 2018 - ACS Publications
Here we report a computational method to improve efficiency of a de novo designed Kemp
eliminase enzyme KE15, by identifying mutations that enhance electric fields and chemical …

Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 Mpro Explored by QM/MM Simulations

S Martí, K Arafet, A Lodola, AJ Mulholland… - ACS …, 2021 - ACS Publications
The COVID-19 pandemic, caused by the severe acute respiratory syndrome coronavirus-2,
SARS-CoV-2, shows the need for effective antiviral treatments. Here, we present a …

How does silica catalyze the amide bond formation under dry conditions? Role of specific surface silanol pairs

A Rimola, M Fabbiani, M Sodupe, P Ugliengo… - ACS …, 2018 - ACS Publications
The mechanism of the amide bond formation between nonactivated carboxylic acids and
amines catalyzed by the surface of amorphous silica under dry conditions is elucidated by …

Dynamic and electrostatic effects on the reaction catalyzed by HIV-1 protease

A Krzeminska, V Moliner… - Journal of the American …, 2016 - ACS Publications
HIV-1 Protease (HIV-1 PR) is one of the three enzymes essential for the replication process
of HIV-1 virus, which explains why it has been the main target for design of drugs against …

Aminobenzoic acid derivatives obstruct induced fit in the catalytic center of the ribosome

C Majumdar, JA Walker, MB Francis… - ACS central …, 2023 - ACS Publications
The Escherichia coli (E. coli) ribosome can incorporate a variety of non-l-α-amino acid
monomers into polypeptide chains in vitro but with poor efficiency. Although these …

Metal assisted peptide bond hydrolysis: Chemistry, biotechnology and toxicological implications

NE Wezynfeld, T Frączyk, W Bal - Coordination Chemistry Reviews, 2016 - Elsevier
Metal-assisted hydrolysis of peptide bond is a promising alternative for enzymatic cleavage
of proteins with prospective applications in biochemistry and bioengineering. Many metal …

Perspectives on Multiscale Colloid-Based Materials for Biomedical Applications

W Li, J Huberman-Shlaes, B Tian - Langmuir, 2023 - ACS Publications
Colloid-based materials with tunable biophysical and chemical properties have
demonstrated significant potential in a wide range of biomedical applications. The ability to …