DynaMut2: Assessing changes in stability and flexibility upon single and multiple point missense mutations

CHM Rodrigues, DEV Pires, DB Ascher - Protein Science, 2021 - Wiley Online Library
Predicting the effect of missense variations on protein stability and dynamics is important for
understanding their role in diseases, and the link between protein structure and function …

Systematic evaluation of computational tools to predict the effects of mutations on protein stability in the absence of experimental structures

Q Pan, TB Nguyen, DB Ascher… - Briefings in …, 2022 - academic.oup.com
Abstract Changes in protein sequence can have dramatic effects on how proteins fold, their
stability and dynamics. Over the last 20 years, pioneering methods have been developed to …

Omicron (B. 1.1. 529)-A new heavily mutated variant: Mapped location and probable properties of its mutations with an emphasis on S-glycoprotein

C Chakraborty, M Bhattacharya, AR Sharma… - International journal of …, 2022 - Elsevier
Abstract Omicron, another SARS-CoV-2 variant, has been recorded and reported as a VoC.
It has already spread across> 30 countries and is a highly mutated variant. We tried to …

Systemic effects of missense mutations on SARS-CoV-2 spike glycoprotein stability and receptor-binding affinity

S Teng, A Sobitan, R Rhoades, D Liu… - Briefings in …, 2021 - academic.oup.com
The spike (S) glycoprotein of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-
2) is responsible for the binding to the permissive cells. The receptor-binding domain (RBD) …

Insight into de-regulation of amino acid feedback inhibition: a focus on structure analysis method

S Naz, P Liu, U Farooq, H Ma - Microbial Cell Factories, 2023 - Springer
Regulation of amino acid's biosynthetic pathway is of significant importance to maintain
homeostasis and cell functions. Amino acids regulate their biosynthetic pathway by end …

mmCSM-PPI: predicting the effects of multiple point mutations on protein–protein interactions

CHM Rodrigues, DEV Pires… - Nucleic acids research, 2021 - academic.oup.com
Protein–protein interactions play a crucial role in all cellular functions and biological
processes and mutations leading to their disruption are enriched in many diseases. While a …

mCSM-membrane: predicting the effects of mutations on transmembrane proteins

DEV Pires, CHM Rodrigues… - Nucleic Acids Research, 2020 - academic.oup.com
Significant efforts have been invested into understanding and predicting the molecular
consequences of mutations in protein coding regions, however nearly all approaches have …

Prediction of rifampicin resistance beyond the RRDR using structure-based machine learning approaches

S Portelli, Y Myung, N Furnham, SC Vedithi… - Scientific Reports, 2020 - nature.com
Rifampicin resistance is a major therapeutic challenge, particularly in tuberculosis, leprosy,
P. aeruginosa and S. aureus infections, where it develops via missense mutations in gene …

mmCSM-AB: guiding rational antibody engineering through multiple point mutations

Y Myung, DEV Pires, DB Ascher - Nucleic acids research, 2020 - academic.oup.com
While antibodies are becoming an increasingly important therapeutic class, especially in
personalized medicine, their development and optimization has been largely through …

AI-Driven Enhancements in Drug Screening and Optimization

A Serghini, S Portelli, DB Ascher - Computational Drug Discovery and …, 2023 - Springer
The greatest challenge in drug discovery remains the high rate of attrition across the
different phases of the process, which cost the industry billions of dollars every year. While …